Conditions | Yield |
---|---|
Stage #1: calcium beta-alaninate In ethanol at 75℃; for 6h; Stage #2: D-pantolactone In ethanol at 75℃; for 16h; Temperature; | 96% |
Conditions | Yield |
---|---|
With sodium chloride; calcium oxide Reagent/catalyst; Milling; | 71% |
Stage #1: (R)-Pantolacton In methanol for 1h; Heating; Large scale; Green chemistry; Stage #2: calcium beta-alaninate In methanol for 2h; Reflux; Large scale; Green chemistry; |
Conditions | Yield |
---|---|
In methanol Product distribution / selectivity; |
calcium-N-(2,4-dihydroxy-3,3-dimethylbutyryl)-β-alaninate
A
calcium (R)-pantothenate
B
calcium (S)-pantothenate
Conditions | Yield |
---|---|
In methanol; water at 35℃; Resolution of racemate; |
Conditions | Yield |
---|---|
With oxalic acid In water at 20℃; for 2h; | 95.11% |
With (1S)-10-camphorsulfonic acid; trifluoroacetic acid at 0℃; | |
With Amberlite IR-120 In water Inert atmosphere; | |
With oxalic acid In water at 20℃; for 2h; |
calcium (R)-pantothenate
isopropyl alcohol
(R)-isopropyl 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate
Conditions | Yield |
---|---|
With hydrogenchloride In water at 0 - 20℃; Reflux; | 90% |
p-Anisaldehyde dimethyl acetal
calcium (R)-pantothenate
3-{[(4R)-2-(p-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
Conditions | Yield |
---|---|
Stage #1: calcium (R)-pantothenate With sulfuric acid In N,N-dimethyl-formamide for 1h; Inert atmosphere; Stage #2: p-Anisaldehyde dimethyl acetal In N,N-dimethyl-formamide for 16h; Inert atmosphere; | 75% |
Stage #1: calcium (R)-pantothenate With sulfuric acid In acetone at 20℃; for 2h; Stage #2: p-Anisaldehyde dimethyl acetal With toluene-4-sulfonic acid In acetone at 20℃; for 37h; | 34% |
calcium (R)-pantothenate
acetone
3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid at 20℃; for 16h; Inert atmosphere; Molecular sieve; | 73% |
With toluene-4-sulfonic acid at 20℃; for 18h; Molecular sieve; | 55% |
With toluene-4-sulfonic acid at 20℃; Molecular sieve; | 36.8% |
1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride
calcium (R)-pantothenate
(R)-S-(2-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)ethyl) ethanethioate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 1h; | 73% |
(E)-4-(phenylsulfonyl)but-3-en-1-amine hydrochloride
calcium (R)-pantothenate
(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(4-(phenylsulfonyl)but-3-enylamino)propyl)-butanamide
Conditions | Yield |
---|---|
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; | 64% |
tert-butyl (E)-5-aminopent-2-enoate hydrochloride
calcium (R)-pantothenate
tert-butyl (R,E)-5-(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido)pent-2-enoate
Conditions | Yield |
---|---|
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; | 59% |
calcium (R)-pantothenate
2,2-dimethoxy-propane
3-{[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]carbonylamino}propionic acid
Conditions | Yield |
---|---|
With oxalic acid In acetone for 20h; Molecular sieve; Inert atmosphere; Reflux; | 52% |
Conditions | Yield |
---|---|
With sulfuric acid Reflux; Inert atmosphere; | 35% |
With sulfuric acid Reflux; |
Conditions | Yield |
---|---|
With 4-methyl-morpholine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; | 35% |
Conditions | Yield |
---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane | 20% |
calcium (R)-pantothenate
2-hexyldecanoic acid chloride
Conditions | Yield |
---|---|
With pyridine; dmap In tetrahydrofuran at 50℃; for 6.5h; | 11.4% |
Conditions | Yield |
---|---|
With pyridine; dmap In tetrahydrofuran at 25℃; for 6.5h; | 9.5% |
2,2'-dithio-bis[ethylamine]
calcium (R)-pantothenate
D-pantethine
Conditions | Yield |
---|---|
(i) Et3N, oxalic acid, (ii) ClCO2Et, DMF, (iii) /BRN= 1736027/, MeOH; Multistep reaction; |
Conditions | Yield |
---|---|
In water; sodium chloride at 18℃; Product distribution; Irradiation; other temperature; |
calcium (R)-pantothenate
cyclohexanone
3-[((R)-3,3-Dimethyl-1,5-dioxa-spiro[5.5]undecane-2-carbonyl)-amino]-propionic acid
Conditions | Yield |
---|---|
With 3 Angstroem MS; sulfuric acid; orthoformic acid triethyl ester 1.) 100 deg C, 5 min, 2. ) dioxane, 0 deg C to rt, overnight; Yield given. Multistep reaction; |
calcium (R)-pantothenate
A
2,2-dimethyl-3-hydroxypropionaldehyde
B
carbon dioxide
C
calcium beta-alaninate
Conditions | Yield |
---|---|
With sodium hydroxide; potassium permanganate; sodium perchlorate In water at 25℃; for 8h; Kinetics; Further Variations:; Reagents; Temperatures; |
Conditions | Yield |
---|---|
In water byproducts: CaSO4; addn. of 0.01 mol ZnSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;; |
Conditions | Yield |
---|---|
In water byproducts: CaSO4; addn. of 0.01 mol CuSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;; |
calcium (R)-pantothenate
Conditions | Yield |
---|---|
In water byproducts: CaSO4; addn. of 0.01 mol NiSO4 soln. to a soln. of 0.01 mol Ca-pantothenate in water; filtration of CaSO4; evaporation to dryness in a water bath;; extraction by ethanol with heating in a water bath; evaporation to dryness; washing with ethanol and ether; elem. anal.;; |
Conditions | Yield |
---|---|
In water addn. of a satd. aq. soln. of 0.02 mol CoCl2 soln. to a soln. of 0.01 mol Ca-pantothenate in water; addn. of acetone; pptn.; separation;; washing with acetone and ether; elem. anal.;; |
Conditions | Yield |
---|---|
In water addn. of a satd. aq. soln. of 0.02 mol NiCl2 soln. to a soln. of 0.01 mol Ca-pantothenate in water; addn. of acetone; pptn.; separation;; washing with acetone and ether; elem. anal.;; |
(E)-5-amino-1-phenylpent-2-en-1-one trifluoroacetate salt
calcium (R)-pantothenate
(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-(5-oxo-5-phenylpent-3-enylamino)propyl)-butanamide
Conditions | Yield |
---|---|
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; | 0.263 g |
(E)-4-(methylsulfonyl)but-3-en-1-amine hydrochloride
calcium (R)-pantothenate
(R,E)-2,4-dihydroxy-3,3-dimethyl-N-(3-(4-(methylsulfonyl)but-3-enylamino)-3-oxopropyl)-butanamide
Conditions | Yield |
---|---|
With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 0 - 20℃; | 0.174 g |
calcium (R)-pantothenate
(4R)-N-(3-((4-((tert-butyldimethylsilyl)oxy)-4-(2-nitrophenyl)butyl)amine)-3-oxo-propyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: oxalic acid / acetone / 20 h / Molecular sieve; Inert atmosphere; Reflux 2: dicyclohexyl-carbodiimide; 4-hydroxybenzotriazole / N,N-dimethyl-formamide / 19 h / 5 - 20 °C / Inert atmosphere View Scheme |
calcium (R)-pantothenate
(4R)-N-(3-((4-(2-aminophenyl)-4-((tert-butyldimethylsilyl)oxy)-butyl)amino)-3-oxopropyl)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: oxalic acid / acetone / 20 h / Molecular sieve; Inert atmosphere; Reflux 2: dicyclohexyl-carbodiimide; 4-hydroxybenzotriazole / N,N-dimethyl-formamide / 19 h / 5 - 20 °C / Inert atmosphere 3: 10% Pd/C; hydrogen / ethyl acetate / 20 h / 20 °C / Inert atmosphere View Scheme |
IUPAC Name: calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
Empirical Formula: C18H32CaN2O10
Molecular Weight: 476.5321g/mol
EINECS: 205-278-9
Structure of Calcium pantothenate (CAS NO.137-08-6):
Melting Point: 190 °C
Flash Point: 287.3 °C
Enthalpy of Vaporization: 95.61 kJ/mol
Boiling Point: 551.5 °C at 760 mmHg
Vapour Pressure: 1.84E-14 mmHg at 25°C
Solubility: H2O: 50 mg/mL at 25 °C, clear, nearly colorless
Stability: Stable, but may be moisture or air sensitive. Incompatible with strong acids, strong bases.
Product Categories: Biochemistry;Ca (Calcium) Compounds;Classes of Metal Compounds;Typical Metal Compounds;Vitamins;Nutritional Supplements;Nutritional fortification substances
Canonical SMILES: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Ca+2]
InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2
InChIKey: FAPWYRCQGJNNSJ-UHFFFAOYSA-L
Calcium Pantothenate is used as extender of Nutrition in animal feed.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 920mg/kg (920mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940. |
mouse | LD50 | intravenous | 910mg/kg (910mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940. |
mouse | LD50 | oral | 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 599, 1982. | |
mouse | LD50 | subcutaneous | 2700mg/kg (2700mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940. |
rat | LD50 | intraperitoneal | 820mg/kg (820mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940. |
rat | LD50 | intravenous | 830mg/kg (830mg/kg) | Drugs in Japan Vol. 6, Pg. 599, 1982. | |
rat | LD50 | oral | > 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 599, 1982. | |
rat | LD50 | subcutaneous | 3400mg/kg (3400mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Proceedings of the Society for Experimental Biology and Medicine. Vol. 45, Pg. 311, 1940 |
RTECS RU4375000
Hazard Codes: Xn
Risk Statements: 20/21/22-37/38-41-48
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R37/38:Irritating to respiratory system and skin.
R41:Risk of serious damage to the eyes.
R48:Danger of serious damage to health by prolonged exposure.
Safety Statements: 24/25-45-36/37/39-26-22
S24/25:Avoid contact with skin and eyes.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S22:Do not breathe dust.
WGK Germany: 1
RTECS: RU4375000
F: 3-10
Calcium pantothenate , its cas register number is 137-08-6. It also can be called Bis(pantothenato)calcium ; Ca-HOPA ;
Calcii pantothenas ; Calcium D-pantothenate ; Calcium d-pantothenate ; Calcium, bis(pantothenato)- ; D-Calcium pantothenate calcium chloride double salt ; Dextro calcium pantothenate ; N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine calcium ; Pancal ; Panthoject ; Pantotenato calcico ; Pantothenate calcium ; Pantothenate de calcium ; Pantothenic acid, calcium salt ; Vitamin B5, calcium salt ; beta-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt (2:1), (R)- . Calcium pantothenate (CAS NO.137-08-6) is a white crystalline powder.
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