Product Name

  • Name

    Alfacalcidol

  • EINECS 255-297-1
  • CAS No. 41294-56-8
  • Article Data37
  • CAS DataBase
  • Density 1.01 g/cm3
  • Solubility
  • Melting Point 134-136 °C
  • Formula C27H44O2
  • Boiling Point 531.5 °C at 760 mmHg
  • Molecular Weight 400.645
  • Flash Point 222.6 °C
  • Transport Information UN 2811 6.1/PG 1
  • Appearance white powder
  • Safety 28-36/37-45-36-26
  • Risk Codes 26/27/28-36/37/38
  • Molecular Structure Molecular Structure of 41294-56-8 (Alfacalcidol)
  • Hazard Symbols VeryT+, IrritantXi
  • Synonyms 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol,(1a,3b,5Z,7E)- (9CI);(1S)-Hydroxycalciol;1-Hydroxyvitamin D3;1a-Hydroxycholecalciferol;1a-Hydroxyvitamin D3;Alfarol;Alpha D3;Alfacalcidolum;Alpharol;Bondiol;EinsAlpha;Etalpha;Oxydevit;Un Alfa;Un Alpha;a-Calcidol;
  • PSA 40.46000
  • LogP 6.58980

Synthetic route

1α,3β-bis(tert-butyldimethylsilyloxy)-9,10-secocholesta-5,7,10(19)-triene
108887-35-0

1α,3β-bis(tert-butyldimethylsilyloxy)-9,10-secocholesta-5,7,10(19)-triene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 2h; Heating;98%
With tetrabutyl ammonium fluoride In tetrahydrofuran at 55℃;70%
With tetrabutyl ammonium fluoride In tetrahydrofuran for 4h; Yield given;
(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-4-[2-[(3S,5R)-2-methylene-3,5-bis-triisopropylsilanyloxy-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-octahydro-indene
873567-11-4

(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-4-[2-[(3S,5R)-2-methylene-3,5-bis-triisopropylsilanyloxy-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-octahydro-indene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 1h;94%
1α-di<(2-methoxyethoxy)methoxy>vitamin D3
162889-26-1

1α-di<(2-methoxyethoxy)methoxy>vitamin D3

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With zinc dibromide In dichloromethane91%
(1R,3aS,7aR)-4-[2-[(3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-5-(tert-butyl-diphenyl-silanyloxy)-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-indene
138924-22-8

(1R,3aS,7aR)-4-[2-[(3S,5R)-3-(tert-Butyl-dimethyl-silanyloxy)-5-(tert-butyl-diphenyl-silanyloxy)-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-indene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With tetrabutyl ammonium fluoride In tetrahydrofuran for 40h; Ambient temperature;79%
With tetrabutyl ammonium fluoride In tetrahydrofuran Ambient temperature;79%
1α-hydroxy-5,6-trans-vitamin D3
41294-56-8, 58028-00-5, 63181-13-5, 65445-15-0, 76135-93-8, 89577-10-6, 134523-94-7, 142865-40-5, 65445-14-9

1α-hydroxy-5,6-trans-vitamin D3

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With anthracene In methanol at 20℃; for 4h; Inert atmosphere; UV-irradiation;75%
With anthracene; triethylamine In toluene Kinetics; Concentration; Time; UV-irradiation;
1α-hydroxyprecalciferol3
41461-13-6

1α-hydroxyprecalciferol3

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With potassium hydroxide In methanol at 80℃; for 24h;64%
In benzene for 8h; Heating; Yield given;
In ethanol-d6 at 80℃; Rate constant; Equilibrium constant;
(1S,6R)-3-deoxy-1-hydroxy-6-methoxy-3,5-cyclo-5,6-dihydrovitamin D3
67657-73-2

(1S,6R)-3-deoxy-1-hydroxy-6-methoxy-3,5-cyclo-5,6-dihydrovitamin D3

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Stage #1: (1S,6R)-3-deoxy-1-hydroxy-6-methoxy-3,5-cyclo-5,6-dihydrovitamin D3 With acetic acid In dimethyl sulfoxide at 20 - 50℃; for 1h; Inert atmosphere;
Stage #2: With 4-Phenylurazole In ethyl acetate at 10℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere;		45%
Multi-step reaction with 3 steps
1: Hunig base / 5 h / Ambient temperature
2: pTsOH / dioxane; H2O / 0.08 h / 55 °C
3: 39 percent / conc. HCl / methanol / 3.5 h / 60 °C
View Scheme
Multi-step reaction with 3 steps
1: 83 percent / N-ethyl diisopropylamine (Huenig's base) / CH2Cl2 / 1.) 0 deg C, 2.) room temperature, 5 h
2: 51 percent / water / toluene-p-sulphonic acid (PTSA) / dioxane / 0.08 h / 55 °C
3: 39 percent / conc. hydrochloric acid / methanol / 3.5 h / 60 °C
View Scheme
(1S)-1-methoxymethoxyvitamin D3
101046-92-8

(1S)-1-methoxymethoxyvitamin D3

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
With hydrogenchloride In methanol at 60℃; for 3.5h;39%
With hydrogenchloride In methanol at 60℃; for 3.5h;39%
1α,3β-dihydroxycholesta-5,7-diene
43217-89-6

1α,3β-dihydroxycholesta-5,7-diene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Stage #1: 1α,3β-dihydroxycholesta-5,7-diene In 1,4-dioxane Irradiation;
Stage #2: at 100℃;		13%
In benzene Irradiation;
(i) EtOH, (UV-irradiation), (ii) (heating); Multistep reaction;
1α,3β-diacetoxycholesta-5,7-diene
41461-10-3

1α,3β-diacetoxycholesta-5,7-diene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
(i) pentane, (UV-irradiation), (ii) (isomerization), (iii) (saponification); Multistep reaction;
Multi-step reaction with 2 steps
1: aq. KOH / methanol
2: (i) EtOH, (UV-irradiation), (ii) (heating)
View Scheme
Grundmann's ketone
66251-18-1

Grundmann's ketone

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 50 percent / tetrahydrofuran
2.1: t-BuLi / diethyl ether; pentane / 0.5 h / -78 °C
2.2: ZnBr2 / tetrahydrofuran; diethyl ether; pentane / 1 h / -78 - -10 °C
2.3: 75 percent / Et3N / (Ph3P)4Pd / tetrahydrofuran; diethyl ether; pentane / -40 - 20 °C
3.1: 94 percent / n-Bu4NF / tetrahydrofuran / 1 h
View Scheme
Multi-step reaction with 2 steps
1.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
1.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
2.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
Multi-step reaction with 3 steps
1: 1.) sodium hexamethyldisilazide / 1.) THF, -60 deg C, 1 h, 2.) THF, RT, 1 h
2: 163.5 mg / (dba)3Pd2*CHCl3, TPP, Et3N / toluene / 1.5 h / Heating
3: 79 percent / TBAF / tetrahydrofuran / 40 h / Ambient temperature
View Scheme
Multi-step reaction with 4 steps
1: 1.) sodium hexamethyldisilazide / 1.) THF, -60 deg C, 1 h, 2.) THF, RT, 1 h
2: 33 mg / (dba)3Pd2*CHCl3, TPP, Et3N / toluene / 1.5 h / Heating
3: 17.5 mg / toluene / 1 h / 80 °C
4: 79 percent / TBAF / tetrahydrofuran / 40 h / Ambient temperature
View Scheme
(8E)-8-bromomethylene-de-A,B-cholestane
93490-17-6

(8E)-8-bromomethylene-de-A,B-cholestane

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: t-BuLi / diethyl ether; pentane / 0.5 h / -78 °C
1.2: ZnBr2 / tetrahydrofuran; diethyl ether; pentane / 1 h / -78 - -10 °C
1.3: 75 percent / Et3N / (Ph3P)4Pd / tetrahydrofuran; diethyl ether; pentane / -40 - 20 °C
2.1: 94 percent / n-Bu4NF / tetrahydrofuran / 1 h
View Scheme
Multi-step reaction with 2 steps
1: 163.5 mg / (dba)3Pd2*CHCl3, TPP, Et3N / toluene / 1.5 h / Heating
2: 79 percent / TBAF / tetrahydrofuran / 40 h / Ambient temperature
View Scheme
Multi-step reaction with 3 steps
1: 33 mg / (dba)3Pd2*CHCl3, TPP, Et3N / toluene / 1.5 h / Heating
2: 17.5 mg / toluene / 1 h / 80 °C
3: 79 percent / TBAF / tetrahydrofuran / 40 h / Ambient temperature
View Scheme
(S)-2-[(1R,3aR,4S,7aR)-octahydro-4-[(1,1-dimethylethyl)dimethylsilyloxy]-7a-methyl-1H-inden-1-yl]propanal
104651-47-0

(S)-2-[(1R,3aR,4S,7aR)-octahydro-4-[(1,1-dimethylethyl)dimethylsilyloxy]-7a-methyl-1H-inden-1-yl]propanal

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1.1: 96 percent / PPh3 / CH2Cl2 / 0.05 h / 20 °C
2.1: n-BuLi / tetrahydrofuran; hexane / 1.5 h / -78 - 20 °C
2.2: 100 percent / tetrahydrofuran; hexane / 0.33 h / -78 °C
3.1: pyridine / CH2Cl2 / 2 h / 20 °C
4.1: 98 percent / n-Bu3SnH; 2,2-azabisisobutyronitrile / toluene / 3 h / Heating
5.1: 68 percent / 6N HCl / tetrahydrofuran / 7 h / Heating
6.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
7.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
8.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
8.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
9.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
(8β)-De-A,B-22-cholestyne-8-one
263712-15-8

(8β)-De-A,B-22-cholestyne-8-one

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
2.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
2.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
3.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
(8β)-De-A,B-22-cholestyne-8-ol
263712-14-7

(8β)-De-A,B-22-cholestyne-8-ol

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
2.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
3.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
3.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
4.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
(8β)-De-A,B-23,23-dibromo-8-(tert-butyldimethylsilyloxy)-24-norchol-22-ene
214777-06-7

(8β)-De-A,B-23,23-dibromo-8-(tert-butyldimethylsilyloxy)-24-norchol-22-ene

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: n-BuLi / tetrahydrofuran; hexane / 1.5 h / -78 - 20 °C
1.2: 100 percent / tetrahydrofuran; hexane / 0.33 h / -78 °C
2.1: pyridine / CH2Cl2 / 2 h / 20 °C
3.1: 98 percent / n-Bu3SnH; 2,2-azabisisobutyronitrile / toluene / 3 h / Heating
4.1: 68 percent / 6N HCl / tetrahydrofuran / 7 h / Heating
5.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
6.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
7.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
7.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
8.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
(8β)-De-A,B-8-(tert-butyldimethylsilyloxy)-22-cholestyne
263712-13-6

(8β)-De-A,B-8-(tert-butyldimethylsilyloxy)-22-cholestyne

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: 68 percent / 6N HCl / tetrahydrofuran / 7 h / Heating
2.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
3.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
4.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
4.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
5.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
(8β)-De-A,B-8-(tert-butyldimethylsilyloxy)-22-cholestyne-24-ol
263712-12-5

(8β)-De-A,B-8-(tert-butyldimethylsilyloxy)-22-cholestyne-24-ol

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: pyridine / CH2Cl2 / 2 h / 20 °C
2.1: 98 percent / n-Bu3SnH; 2,2-azabisisobutyronitrile / toluene / 3 h / Heating
3.1: 68 percent / 6N HCl / tetrahydrofuran / 7 h / Heating
4.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
5.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
6.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
6.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
7.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
thiocarbonic acid O-{4-[4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-1-isopropyl-pent-2-ynyl} ester O-phenyl ester

thiocarbonic acid O-{4-[4-(tert-butyl-dimethyl-silanyloxy)-7a-methyl-octahydro-inden-1-yl]-1-isopropyl-pent-2-ynyl} ester O-phenyl ester

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: 98 percent / n-Bu3SnH; 2,2-azabisisobutyronitrile / toluene / 3 h / Heating
2.1: 68 percent / 6N HCl / tetrahydrofuran / 7 h / Heating
3.1: 56 percent / PCC; Celite / CH2Cl2 / 1.5 h / 20 °C
4.1: 100 percent / H2 / 5 percent Pd/C / ethyl acetate / 0.5 h / 20 °C
5.1: n-BuLi / tetrahydrofuran / 0.08 h / -75 °C
5.2: 46 percent / tetrahydrofuran / 2 h / -75 - 20 °C
6.1: 98 percent / TBAF / tetrahydrofuran / 2 h / Heating
View Scheme
D-Xylose
87-72-9, 608-45-7, 608-46-8, 608-47-9, 2460-44-8, 6748-95-4, 6763-34-4, 7261-26-9, 7283-06-9, 7283-07-0, 7296-55-1, 7296-56-2, 7296-58-4, 7296-59-5, 7296-60-8, 7296-61-9, 7296-62-0, 7322-30-7, 10257-31-5, 10257-32-6, 10257-33-7, 10257-34-8, 10257-35-9, 19982-83-3, 20242-88-0, 28697-53-2, 36562-42-2, 41546-41-2, 89299-64-9, 107655-34-5, 115794-06-4, 115794-07-5, 130550-15-1, 130606-21-2

D-Xylose

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 15 steps
1: Br2, K2CO3 / H2O / Ambient temperature
2: acetic acid / 50 °C
3: 97 percent / H2, Et3N / Pd/C / ethyl acetate / Ambient temperature
4: 90 percent / KOH, H2O / ethanol / Ambient temperature
5: 95 percent / imidazole / dimethylformamide / Ambient temperature
6: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
7: 97 percent / DIBAL / CH2Cl2 / -65 °C
8: 65 percent / tBuOK / tetrahydrofuran / 0 °C
9: 97 percent / (nBu)4NF / tetrahydrofuran / Ambient temperature
10: 74 percent / pyridine / -5 °C
11: 95 percent / K2CO3 / ethanol / Ambient temperature
12: 95 percent / dimethylsulfoxide / Ambient temperature
13: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
14: 51 percent / (dba)3Pd2*CHCl3
15: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(2S,4S)-5-(t-butyldiphenylsiloxy)-2-hydroxypentan-4-olide
102717-31-7

(2S,4S)-5-(t-butyldiphenylsiloxy)-2-hydroxypentan-4-olide

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 10 steps
1: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
2: 97 percent / DIBAL / CH2Cl2 / -65 °C
3: 65 percent / tBuOK / tetrahydrofuran / 0 °C
4: 97 percent / (nBu)4NF / tetrahydrofuran / Ambient temperature
5: 74 percent / pyridine / -5 °C
6: 95 percent / K2CO3 / ethanol / Ambient temperature
7: 95 percent / dimethylsulfoxide / Ambient temperature
8: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
9: 51 percent / (dba)3Pd2*CHCl3
10: 91 percent / ZnBr2 / CH2Cl2
View Scheme
3β-acetoxy-5β-acetoxymethyltetrahydrofuran-2-one
79580-65-7

3β-acetoxy-5β-acetoxymethyltetrahydrofuran-2-one

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 12 steps
1: 90 percent / KOH, H2O / ethanol / Ambient temperature
2: 95 percent / imidazole / dimethylformamide / Ambient temperature
3: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
4: 97 percent / DIBAL / CH2Cl2 / -65 °C
5: 65 percent / tBuOK / tetrahydrofuran / 0 °C
6: 97 percent / (nBu)4NF / tetrahydrofuran / Ambient temperature
7: 74 percent / pyridine / -5 °C
8: 95 percent / K2CO3 / ethanol / Ambient temperature
9: 95 percent / dimethylsulfoxide / Ambient temperature
10: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
11: 51 percent / (dba)3Pd2*CHCl3
12: 91 percent / ZnBr2 / CH2Cl2
View Scheme
D-xylono-1,5-lactone
82796-87-0

D-xylono-1,5-lactone

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 14 steps
1: acetic acid / 50 °C
2: 97 percent / H2, Et3N / Pd/C / ethyl acetate / Ambient temperature
3: 90 percent / KOH, H2O / ethanol / Ambient temperature
4: 95 percent / imidazole / dimethylformamide / Ambient temperature
5: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
6: 97 percent / DIBAL / CH2Cl2 / -65 °C
7: 65 percent / tBuOK / tetrahydrofuran / 0 °C
8: 97 percent / (nBu)4NF / tetrahydrofuran / Ambient temperature
9: 74 percent / pyridine / -5 °C
10: 95 percent / K2CO3 / ethanol / Ambient temperature
11: 95 percent / dimethylsulfoxide / Ambient temperature
12: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
13: 51 percent / (dba)3Pd2*CHCl3
14: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(2S,4S)-4-(2-Methoxy-ethoxymethoxy)-hex-5-ene-1,2-diol

(2S,4S)-4-(2-Methoxy-ethoxymethoxy)-hex-5-ene-1,2-diol

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 74 percent / pyridine / -5 °C
2: 95 percent / K2CO3 / ethanol / Ambient temperature
3: 95 percent / dimethylsulfoxide / Ambient temperature
4: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
5: 51 percent / (dba)3Pd2*CHCl3
6: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(S)-2-[(S)-2-(2-Methoxy-ethoxymethoxy)-but-3-enyl]-oxirane

(S)-2-[(S)-2-(2-Methoxy-ethoxymethoxy)-but-3-enyl]-oxirane

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 95 percent / dimethylsulfoxide / Ambient temperature
2: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
3: 51 percent / (dba)3Pd2*CHCl3
4: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(4R,6S)-6-(2-Methoxy-ethoxymethoxy)-oct-7-en-1-yn-4-ol
166450-63-1

(4R,6S)-6-(2-Methoxy-ethoxymethoxy)-oct-7-en-1-yn-4-ol

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
2: 51 percent / (dba)3Pd2*CHCl3
3: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(4R,6S)-4,6-bis[(2-methoxyethoxyethyl)oxy]-7-octen-1-yne
162889-20-5

(4R,6S)-4,6-bis[(2-methoxyethoxyethyl)oxy]-7-octen-1-yne

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 51 percent / (dba)3Pd2*CHCl3
2: 91 percent / ZnBr2 / CH2Cl2
View Scheme
2,4,6-Trimethyl-benzenesulfonic acid (2S,4S)-2-hydroxy-4-(2-methoxy-ethoxymethoxy)-hex-5-enyl ester

2,4,6-Trimethyl-benzenesulfonic acid (2S,4S)-2-hydroxy-4-(2-methoxy-ethoxymethoxy)-hex-5-enyl ester

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 95 percent / K2CO3 / ethanol / Ambient temperature
2: 95 percent / dimethylsulfoxide / Ambient temperature
3: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
4: 51 percent / (dba)3Pd2*CHCl3
5: 91 percent / ZnBr2 / CH2Cl2
View Scheme
(2S,4S)-1-(tert-Butyl-diphenyl-silanyloxy)-4-(2-methoxy-ethoxymethoxy)-hex-5-en-2-ol

(2S,4S)-1-(tert-Butyl-diphenyl-silanyloxy)-4-(2-methoxy-ethoxymethoxy)-hex-5-en-2-ol

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 97 percent / (nBu)4NF / tetrahydrofuran / Ambient temperature
2: 74 percent / pyridine / -5 °C
3: 95 percent / K2CO3 / ethanol / Ambient temperature
4: 95 percent / dimethylsulfoxide / Ambient temperature
5: 97 percent / (iPr)2NEt / CH2Cl2 / Ambient temperature
6: 51 percent / (dba)3Pd2*CHCl3
7: 91 percent / ZnBr2 / CH2Cl2
View Scheme
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

(4S,6R)-1-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ6-benzo[c]thiophene-4,6-diol
160796-62-3

(4S,6R)-1-[(1R,3aS,7aR)-1-((R)-1,5-Dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidenemethyl]-2,2-dioxo-2,3,4,5,6,7-hexahydro-1H-2λ6-benzo[c]thiophene-4,6-diol

Conditions
ConditionsYield
With sulfur dioxide for 1h; Heating;91%
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

1,1'-carbonyldiimidazole
530-62-1

1,1'-carbonyldiimidazole

C31H46N2O3

C31H46N2O3

Conditions
ConditionsYield
With triethylamine In toluene at 20℃; for 48h;67%
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

(5Z,7E)-(1S,3R)-1,3,7,8-tetrahydroxy-9,10-seco-5,7,10(19)-cholestatrien

(5Z,7E)-(1S,3R)-1,3,7,8-tetrahydroxy-9,10-seco-5,7,10(19)-cholestatrien

Conditions
ConditionsYield
With potassium permanganate In ethanol; water at -15℃; for 2h;64%
4-(ferrocenylmethyl)-1,2,4-triazoline-3,5-dione
640297-29-6

4-(ferrocenylmethyl)-1,2,4-triazoline-3,5-dione

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

alfacalcidol/4-(ferrocenylmethyl)-1,2,4-triazioline-3,5-dione adduct

alfacalcidol/4-(ferrocenylmethyl)-1,2,4-triazioline-3,5-dione adduct

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 1h;57%
4-ferrocenyl-1,2,4-triazoline-3,5-dione
640297-32-1

4-ferrocenyl-1,2,4-triazoline-3,5-dione

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

alfacalcidol/4-ferrocenyl-1,2,4-triazoline-3,5-dione adduct

alfacalcidol/4-ferrocenyl-1,2,4-triazoline-3,5-dione adduct

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 1h;57%
butanoic acid anhydride
106-31-0

butanoic acid anhydride

1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

A

1α-Hydroxyvitamin-D3 1-butyrate
109138-05-8

1α-Hydroxyvitamin-D3 1-butyrate

B

1α-Hydroxyvitamin-D3 3-butyrate

1α-Hydroxyvitamin-D3 3-butyrate

Conditions
ConditionsYield
With pyridine for 24h; Yield given. Yields of byproduct given;
...Expand
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

1α-hydroxy-6,19-dihydro-6,19-epidioxyvitamin D3

1α-hydroxy-6,19-dihydro-6,19-epidioxyvitamin D3

Conditions
ConditionsYield
With oxygen; rose bengal In ethanol Irradiation; Yield given;
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide
572-09-8

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide

((5Z,7E,1S,3R)-1-Hydroxy-9,10-seco-5,7-10(19)-cholestatrien-3-yl)-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid

((5Z,7E,1S,3R)-1-Hydroxy-9,10-seco-5,7-10(19)-cholestatrien-3-yl)-2,3,4,6-tetra-O-acetyl-β-D-glucopyranosid

Conditions
ConditionsYield
With Silber-4-hydroxy-valerat In diethyl ether for 20h; Yield given;
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

1α-hydroxyprecalciferol3
41461-13-6

1α-hydroxyprecalciferol3

Conditions
ConditionsYield
In ethanol-d6 at 80℃; Rate constant; Equilibrium constant; Thermodynamic data; Ea, logA, ΔG(excit.), ΔH(excit.), ΔS(excit.);
1α-hydroxyvitamin D3
41294-56-8

1α-hydroxyvitamin D3

C27H43(2)HO2

C27H43(2)HO2

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 91 percent / liq. SO2 / 1 h / Heating
2: CD3OD, MeONa / 3 h / 0 °C
3: NaHCO3 / dimethylformamide / 0.67 h / 120 °C
View Scheme

Alfacalcidol Chemical Properties

Molecular Structure:

Molecular Formula: C27H44O2
Molecular Weight: 400.6371
IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-Methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Synonyms of Alfacalcidolum (CAS NO.41294-56-8): 1alpha-Hydroxycholecalciferol ; Alfacalcidol [INN:BAN:JAN] ; (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatrien-1alpha,3beta-diol ; 1-Hydroxyvitamin D3 ; 1alpha-Hydroxy-vitamin D3 ; Alfacalcidol ; Alfacalcidolum ; Alfacalcidolum [INN-Latin] ; Alfarol ; Alpha D 3 ; Alphacalcidol ; Bondiol ; CCRIS 3341 ; EB 644 ; EINECS 255-297-1 ; One-Alpha ; Oxydevit ; Sinovul ; UNII-URQ2517572 ; Un-Alpha ; alpha-Calcidol ; 9,10-Secocholesta-,7,10(19)-triene-1alpha,3beta-diol ; 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, (1-alpha,3-beta,5Z,7E)- ; 9,10-Secocholesta-5,7,10(19)-triene-1,3-diol,(1alpha,3beta,5Z,7E)-
CAS NO: 41294-56-8
Classification Code: Bone Density Conservation Agents ; Drug / Therapeutic Agent ; Reproductive Effect
Melting point: 134-136°C
Index of Refraction: 1.534
Molar Refractivity: 122.78 cm3
Molar Volume: 394.8 cm3
Surface Tension: 40.2 dyne/cm
Density: 1.01 g/cm3
Flash Point: 222.6 °C
Enthalpy of Vaporization: 92.83 kJ/mol
Boiling Point: 531.5 °C at 760 mmHg
Vapour Pressure: 1.62E-13 mmHg at 25°C

Alfacalcidol Uses

 Alfacalcidolum (CAS NO.41294-56-8) is used as poultry feed additives tibial for prevention, and phytate phosphorus utilization.

Alfacalcidol Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 intravenous 200ug/kg (0.2mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 9, Pg. 103, 1978.
dog LD50 oral 500ug/kg (0.5mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 9, Pg. 103, 1978.
mouse LD50 intravenous 56ug/kg (0.056mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

MUSCULOSKELETAL: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): HAIR: OTHER		 Toxicology and Applied Pharmacology. Vol. 36, Pg. 323, 1976.
mouse LD50 oral 440ug/kg (0.44mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BLOOD: CHANGES IN SPLEEN

SKIN AND APPENDAGES (SKIN): HAIR: OTHER		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 560, 1977.
mouse LD50 subcutaneous 55ug/kg (0.055mg/kg)   PCT Vol. #86-05395,
rat LD50 intravenous 101ug/kg (0.101mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE

BLOOD: CHANGES IN SPLEEN		 Oyo Yakuri. Pharmacometrics. Vol. 15, Pg. 653, 1978.
rat LD50 oral 340ug/kg (0.34mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

ENDOCRINE: OTHER CHANGES

SKIN AND APPENDAGES (SKIN): HAIR: OTHER		 Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 560, 1977.
rat LD50 subcutaneous 40ug/kg (0.04mg/kg)   PCT Vol. #86-05395,

Alfacalcidol Safety Profile

Hazard Codes Alfacalcidolum (CAS NO.41294-56-8): VeryT+,IrritantXi
Risk Statements: 26/27/28-36/37/38 
R26/27/28: Very toxic by inhalation, in contact with skin and if swallowed. 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 28-36/37-45-26 
S28: After contact with skin, wash immediately with plenty of soap-suds. 
S36/37: Wear suitable protective clothing and gloves. 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2811 6.1/PG 1
WGK Germany: 3
RTECS: VS2851000
F: 8-10
HazardClass: 6.1(a)
PackingGroup: I

Alfacalcidol Standards and Recommendations

The total miscellaneous：≤1.0%
Alfacalcidol Content：97.0%-102.0%

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