monocrotaline methylene acetal
monocrotaline
Conditions | Yield |
---|---|
With trityl tetrafluoroborate In dichloromethane for 48h; Heating; | 86% |
With hydrogenchloride; trityl tetrafluoroborate 1.) CH2Cl2, reflux, 48 h, 2.) room temperature, 17.5 h; Yield given. Multistep reaction; |
C17H23NO6
monocrotaline
Conditions | Yield |
---|---|
With hydrogenchloride In ethylene glycol at 110℃; for 2h; | 75% |
Monocrotaline N-oxide
monocrotaline
Conditions | Yield |
---|---|
With intestinal gut bacteria in a human fecal suspension at 37℃; for 5h; Enzymatic reaction; | 38% |
grahamine
monocrotaline
Conditions | Yield |
---|---|
With hydrogenchloride |
(2R,3R,4R)-2,3,4-trimethyl-2,3-methylenedioxypentanedioic anhydride
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 2: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 3: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 2: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 3: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(2R,3R,4R)-2,3,4-Trimethyl-2,3-(methylenedioxy)pentanedioic acid
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: Ac2O / CH2Cl2 / 3.5 h / Heating 2: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 3: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 4: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 4 steps 1: Ac2O / CH2Cl2 / 3.5 h / Heating 2: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 3: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 4: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(2'R,3R,4S)-5-<2'-methoxy-2'-(trifluoromethyl)phenylacetoxy>-2,3,4-trimethyl-3,4-methylenedioxy-2-pentene
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 8 steps 1: 1) BH3*THF, 2) 3 M NaOH, 30percent H2O2 / 1) THF, 0 deg C, 20 h, 2) THF, r.t., 3 h 2: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 3: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 4: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 5: Ac2O / CH2Cl2 / 3.5 h / Heating 6: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 7: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 8: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 8 steps 1: 1) BH3*THF, 2) 3 M NaOH, 30percent H2O2 / 1) THF, 0 deg C, 20 h, 2) THF, r.t., 3 h 2: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 3: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 4: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 5: Ac2O / CH2Cl2 / 3.5 h / Heating 6: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 7: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 8: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(R)-3,3,3-Trifluoro-2-methoxy-2-phenyl-propionic acid (4S,5R)-4,5-dimethyl-5-((R)-1-methyl-2-oxo-ethyl)-[1,3]dioxolan-4-ylmethyl ester
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 2: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 3: Ac2O / CH2Cl2 / 3.5 h / Heating 4: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 5: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 6: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 6 steps 1: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 2: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 3: Ac2O / CH2Cl2 / 3.5 h / Heating 4: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 5: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 6: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(2'R,2S,3R,4S)-5-<2'-methoxy-2'-(trifluoromethyl)phenylacetoxy>-2,3,4-trimethyl-3,4-methylenedioxypentanoic acid
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 2: Ac2O / CH2Cl2 / 3.5 h / Heating 3: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 4: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 5: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 5 steps 1: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 2: Ac2O / CH2Cl2 / 3.5 h / Heating 3: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 4: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 5: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(2'R,3R,4S)-5-<2'-methoxy-2'-(trifluoromethyl)phenylacetoxy>-2,3,4-trimethyl-3,4-methylenedioxy-2-pentanol
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 9 steps 1: 83 percent / POCl3, pyridine / 17 h / 85 °C 2: 1) BH3*THF, 2) 3 M NaOH, 30percent H2O2 / 1) THF, 0 deg C, 20 h, 2) THF, r.t., 3 h 3: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 4: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 5: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 6: Ac2O / CH2Cl2 / 3.5 h / Heating 7: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 8: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 9: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 9 steps 1: 83 percent / POCl3, pyridine / 17 h / 85 °C 2: 1) BH3*THF, 2) 3 M NaOH, 30percent H2O2 / 1) THF, 0 deg C, 20 h, 2) THF, r.t., 3 h 3: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 4: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 5: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 6: Ac2O / CH2Cl2 / 3.5 h / Heating 7: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 8: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 9: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(2'R,2S,3R,4S)-5-<2'-methoxy-2'-(trifluoromethyl)phenylacetoxy>-2,3,4-trimethyl-3,4-methylenedioxy-1-pentanol
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 7 steps 1: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 2: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 3: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 4: Ac2O / CH2Cl2 / 3.5 h / Heating 5: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 6: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 7: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 7 steps 1: 1) (COCl)2, DMSO, 2) Et3N / 1) CH2Cl2, -78 deg C, 2 min, 2) CH2Cl2, -78 deg C, 1 h 2: 1 M KMnO4 / 2-methyl-propan-2-ol / 0.08 h / pH 7 phosphate buffer 3: 86 percent / 1 M NaOH, Na2RuO4 / 0.5 h / Ambient temperature 4: Ac2O / CH2Cl2 / 3.5 h / Heating 5: 1) Bu2SnO / 1) benzene, reflux, 24 h, 2) toluene, a) -40 deg C, 2 h, b) to r.t. 6: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 7: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
(4R,5R)-5-((R)-1-Carboxy-ethyl)-4,5-dimethyl-[1,3]dioxolane-4-carboxylic acid (7R,7aR)-7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1) Et3N, 2,4,6-trichlorobenzoyl chloride, 2) 4-(dimethylamino)pyridine / 1) THF, r.t., 3.5 h, 2) THF, toluene, reflux, 10 min 2: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1: 64 percent / 4-(dimethylamino)pyridine, 4-(dimethylamino)pyridine hydrochloride, dicyclohexylcarbodiimide / CHCl3 / 85 h 2: 86 percent / Ph3C*BF4 / CH2Cl2 / 48 h / Heating View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: tetrahydrofuran / Ambient temperature 2: 96 percent / 5percent aqueous HF / tetrahydrofuran 3: Et3N / CH2Cl2 4: 71 percent / Bu4N(1+)F(1-)*3H2O / acetonitrile / 34 °C 5: 75 percent / 38percent HCl / ethane-1,2-diol / 2 h / 110 °C View Scheme |
(4R,5S)-5-[(R)-1-((1R,7aR)-7-Hydroxymethyl-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yloxycarbonyl)-ethyl]-4,5-dimethyl-[1,3]dioxolane-4-carboxylic acid 2-trimethylsilanyl-ethyl ester
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: Et3N / CH2Cl2 2: 71 percent / Bu4N(1+)F(1-)*3H2O / acetonitrile / 34 °C 3: 75 percent / 38percent HCl / ethane-1,2-diol / 2 h / 110 °C View Scheme |
(4R,5S)-5-{(R)-1-[(1R,7aR)-7-(tert-Butyl-dimethyl-silanyloxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yloxycarbonyl]-ethyl}-4,5-dimethyl-[1,3]dioxolane-4-carboxylic acid 2-trimethylsilanyl-ethyl ester
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 96 percent / 5percent aqueous HF / tetrahydrofuran 2: Et3N / CH2Cl2 3: 71 percent / Bu4N(1+)F(1-)*3H2O / acetonitrile / 34 °C 4: 75 percent / 38percent HCl / ethane-1,2-diol / 2 h / 110 °C View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 71 percent / Bu4N(1+)F(1-)*3H2O / acetonitrile / 34 °C 2: 75 percent / 38percent HCl / ethane-1,2-diol / 2 h / 110 °C View Scheme |
Lithium; (1R,7aR)-7-(tert-butyl-dimethyl-silanyloxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-olate
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: tetrahydrofuran / Ambient temperature 2: 96 percent / 5percent aqueous HF / tetrahydrofuran 3: Et3N / CH2Cl2 4: 71 percent / Bu4N(1+)F(1-)*3H2O / acetonitrile / 34 °C 5: 75 percent / 38percent HCl / ethane-1,2-diol / 2 h / 110 °C View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 1.) 2,4,6-trichlorobenzoyl chloride, 2.) 4-dimethylaminopyridine / 1.) THF, room temperature, 3.5 h, 2.) toluene, reflux, 10 min 2: 1.) Ph3CBF4, 2.) 1M HCl / 1.) CH2Cl2, reflux, 48 h, 2.) room temperature, 17.5 h View Scheme |
Conditions | Yield |
---|---|
With methanol; potassium hydroxide at 100℃; for 0.0833333h; Microwave irradiation; | 99% |
With barium dihydroxide In water 1.) from 40 deg C to 50 deg C, 2 h, 2.) reflux, 2 h; | 91% |
With barium dihydroxide for 2h; heating; | 81% |
Conditions | Yield |
---|---|
With platinum(IV) oxide; hydrogen In water; isopropyl alcohol at 80℃; under 750.075 Torr; Solvent; Pressure; Temperature; Flow reactor; | 61% |
monocrotaline
Monocrotalic acid
Conditions | Yield |
---|---|
With ethanol; acetic acid; platinum Hydrogenation; | |
With ethanol; nickel Hydrogenation; |
Conditions | Yield |
---|---|
With quinoline; Pd/SrCO3; ethanol Hydrogenation; |
monocrotaline
Monocrotaline N-oxide
Conditions | Yield |
---|---|
With ethanol; dihydrogen peroxide | |
With dihydrogen peroxide |
monocrotaline
A
spectabiline
B
12,13-diacetoxy-(13βH,14βH)-14,19-dihydro-20-nor-crotalanane-11,15-dione
Conditions | Yield |
---|---|
With acetyl chloride |
monocrotaline
12,13-[(Ξ)-sulfinyldioxy-(13βH,14βH)-14,19-dihydro-20-nor-crotalanan-11,15-dione
Conditions | Yield |
---|---|
With thionyl chloride |
monocrotaline
Conditions | Yield |
---|---|
With ethanol; acetic acid; platinum under 2206.5 Torr; Hydration; | |
With ethanol; nickel under 2206.5 Torr; Hydration; |
Conditions | Yield |
---|---|
With barium dihydroxide; water |
acetic anhydride
monocrotaline
12,13-diacetoxy-(13βH,14βH)-14,19-dihydro-20-nor-crotalanane-11,15-dione
Conditions | Yield |
---|---|
With acetyl chloride |
monocrotaline
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride In tetrahydrofuran |
monocrotaline
(2R,3R,4R)-2,3,4-Trimethyl-2,3-(methylenedioxy)pentanedioic acid
Conditions | Yield |
---|---|
Multistep reaction; |
Conditions | Yield |
---|---|
With acetyl chloride |
Ketene
monocrotaline
A
12,13-carbonyldioxy-(13βH,14βH)-14,19-dihydro-20-nor-crotalanan-11,15-dione
Conditions | Yield |
---|---|
With chloroform |
monocrotaline
Dehydroretronecine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: 40 percent / o-bromanil / CHCl3 / 0.03 h View Scheme |
monocrotaline
5'-monophosphate of 7-(deoxyguanosin-N2-yl)dehydrosupinidine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: 40 percent / o-bromanil / CHCl3 / 0.03 h 3: 0.9 percent / aq. K2CO3 / 6 h / 60 °C / pH 7.4 View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: o-bromanil / CHCl3 / 0.03 h View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: 40 percent / o-bromanil / CHCl3 / 0.03 h 3: aq. K2CO3 / 40 h / 60 °C / pH 8.0 View Scheme |
monocrotaline
3'-monophosphate of 7-(deoxyguanosin-N2-yl)dehydrosupinidine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: 40 percent / o-bromanil / CHCl3 / 0.03 h 3: 2.5 percent / aq. K2CO3 / 6 h / 60 °C / pH 8.0 / stirred anaerobically View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: 81 percent / Ba(OH)2*8H2O / 2 h / heating 2: 40 percent / o-bromanil / CHCl3 / 0.03 h 3: 2.5 percent / aq. K2CO3 / 6 h / 60 °C / pH 8.0 / stirred anaerobically 4: dithiotreitol; ATP; MgCl2 / cloned T4 polynucleotide kinase / H2O / 0.67 h / 37 °C / pH 9.5 View Scheme |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Ba(OH)2 / H2O / 1 h / Heating 2: 20 mg / hydrogen / Pd/C / ethanol / 2 h View Scheme | |
Multi-step reaction with 2 steps 1: potassium hydroxide; methanol / 0.08 h / 100 °C / Microwave irradiation 2: hydrogen / ethanol / 50 °C / 750.08 Torr / Flow reactor View Scheme |
monocrotaline
(7R,7aR)-7-Hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizine-1-carbaldehyde
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 91 percent / Ba(OH)2*8H2O / H2O / 1.) from 40 deg C to 50 deg C, 2 h, 2.) reflux, 2 h 2: Dess-Martin periodinane, CF3COOH / CH2Cl2 / 1 h View Scheme |
monocrotaline
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 91 percent / Ba(OH)2*8H2O / H2O / 1.) from 40 deg C to 50 deg C, 2 h, 2.) reflux, 2 h 2: Dess-Martin periodinane, CF3COOH / CH2Cl2 / 1 h 3: NaB(2)H4 / methanol / 0.5 h / 0 °C View Scheme |
The systematic name of Monocrotaline is (3R,4R,5R,13aR,13bR)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione. With the CAS registry number 315-22-0, it is also named as (13-alpha,14-alpha)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione. The product's category is Miscellaneous Natural Products. Besides, it is white to light tan powder, which should be stored in sealed and dry place at 2-8 °C. This chemical is anticarcinoma drug that is used for biochemical research. In addition, its molecular formula is C16H23NO6 and molecular weight is 325.35692.
Physical properties about Monocrotaline are: (1)ACD/LogP: -4.137; (2)ACD/LogD (pH 5.5): -4.76; (3)ACD/LogD (pH 7.4): -4.15; (4)ACD/BCF (pH 5.5): 1.00; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 1.00; (7)ACD/KOC (pH 7.4): 1.00; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.586; (12)Molar Refractivity: 80.3 cm3; (13)Molar Volume: 239.352 cm3; (14)Polarizability: 31.834 10-24cm3; (15)Surface Tension: 59.2760009765625 dyne/cm; (16)Density: 1.359 g/cm3; (17)Flash Point: 278.731 °C; (18)Enthalpy of Vaporization: 93.63 kJ/mol; (19)Boiling Point: 537.27 °C at 760 mmHg
When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed. Limited evidence of a carcinogenic effect. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1;
(2)InChIKey=QVCMHGGNRFRMAD-XFGHUUIASA-N;
(3)Smiles[C@@H]12[C@H]3CCN1CC=C2COC(=O)[C@]([C@]([C@H](C(=O)O3)C)(C)O)(C)O
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mammal (species unspecified) | LDLo | unreported | 60mg/kg (60mg/kg) | Pharmacological Reviews. Vol. 22, Pg. 429, 1970. | |
mouse | LD50 | intraperitoneal | 259mg/kg (259mg/kg) | Toxicology and Applied Pharmacology. Vol. 59, Pg. 424, 1981. | |
mouse | LD50 | intravenous | 261mg/kg (261mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 75, Pg. 78, 1942. | |
rat | LD50 | intravenous | 92mg/kg (92mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 83, Pg. 265, 1945. | |
rat | LD50 | oral | 66mg/kg (66mg/kg) | LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" | Toxicology and Applied Pharmacology. Vol. 18, Pg. 387, 1971. |
rat | LD50 | subcutaneous | 60mg/kg (60mg/kg) | Toxicology and Applied Pharmacology. Vol. 23, Pg. 470, 1972. | |
rat | LD50 | unreported | 60mg/kg (60mg/kg) | Cancer Research. Vol. 28, Pg. 2237, 1968. | |
rat | LDLo | intraperitoneal | 130mg/kg (130mg/kg) | LIVER: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Chemico-Biological Interactions. Vol. 12, Pg. 299, 1976. |
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