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CAS No.: | 511-28-4 |
---|---|
Name: | VITAMIN D3 |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C28H46O |
Molecular Weight: | 398.673 |
Synonyms: | 9,10-Secoergosta-5,7,10(19)-trien-3-ol,(3b,5Z,7E)- (9CI);Ergocalciferol,22,23-dihydro- (6CI);Vitamin D4 (7CI,8CI);22,23-Dihydroercalciol;22,23-Dihydroergocalciferol;22,23-Dihydrovitamin D2;24S-Methylcalciol;(3b,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol;(3b,5Z,7E)-9,10-Secoergosta-5,7,10(19)-trien-3-ol;(3S,5Z,7E)-9,10-Secoergosta-5,7,10-trien-3-ol;(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-campestatrien-3-ol;22:23-Dihydrovitamin D2; |
EINECS: | 208-127-5 |
Density: | 0.96 g/cm3 |
Melting Point: | 96-98ºC |
Boiling Point: | 504.9 °C at 760 mmHg |
Flash Point: | 219.2 °C |
Hazard Symbols: | T+ |
Risk Codes: | 24/25-26-48/25 |
Safety: | 28-36/37 |
PSA: | 20.23000 |
LogP: | 7.64100 |
Benzoic acid (S)-4-methylene-3-[2-oxo-eth-(Z)-ylidene]-cyclohexyl ester
(1R,3aR,4S,7aR)-4-benzenesulfonyl-7a-methyl-1-<(1R,4S)-1,4,5-trimethyl-hexyl>-octahydroindene
2,2-dihydroergocalciferol
Conditions | Yield |
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(i) ClSiMe3, (ii) Li-Hg; Multistep reaction; |
2,2-dihydroergocalciferol
Conditions | Yield |
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With sodium amalgam |
Conditions | Yield |
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With tetrabutyl ammonium fluoride In tetrahydrofuran for 1h; Yield given; Yields of byproduct given; |
(24S)-ergosta-5,7-diene-3β-ol
A
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
With diethyl ether Irradiation.UV-Licht (Magnesium-Funken); Reinigung ueber das O-<3.5-Dinitro-benzoyl>-Derivat; |
Benzoic acid (S)-3-[2-hydroxy-eth-(Z)-ylidene]-4-methylene-cyclohexyl ester
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: MnO2 2: (i) ClSiMe3, (ii) Li-Hg View Scheme | |
Multi-step reaction with 3 steps 1: MnO2 2: (i) nBuLi, (ii) /BRN= 471389/, Py 3: Na-Hg View Scheme |
Benzoic acid (S)-4-methylene-3-[2-oxo-eth-(Z)-ylidene]-cyclohexyl ester
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: (i) nBuLi, (ii) /BRN= 471389/, Py 2: Na-Hg View Scheme |
(1R,3aR,4R,5R,7aR)-7a-Methyl-4-phenylsulfanyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-octahydro-inden-5-ol
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: Py 2: m-ClC6H4CO3H 3: KOtBu 4: H2 / Pd-C 5: (i) ClSiMe3, (ii) Li-Hg View Scheme | |
Multi-step reaction with 6 steps 1: Py 2: m-ClC6H4CO3H 3: KOtBu 4: H2 / Pd-C 5: (i) nBuLi, (ii) /BRN= 471389/, Py 6: Na-Hg View Scheme |
(1R,3aR,4R,7aR)-4-Benzenesulfonyl-7a-methyl-1-((1R,4S)-1,4,5-trimethyl-hexyl)-2,3,3a,4,7,7a-hexahydro-1H-indene
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: H2 / Pd-C 2: (i) ClSiMe3, (ii) Li-Hg View Scheme | |
Multi-step reaction with 3 steps 1: H2 / Pd-C 2: (i) nBuLi, (ii) /BRN= 471389/, Py 3: Na-Hg View Scheme |
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: m-ClC6H4CO3H 2: KOtBu 3: H2 / Pd-C 4: (i) ClSiMe3, (ii) Li-Hg View Scheme | |
Multi-step reaction with 5 steps 1: m-ClC6H4CO3H 2: KOtBu 3: H2 / Pd-C 4: (i) nBuLi, (ii) /BRN= 471389/, Py 5: Na-Hg View Scheme |
2,2-dihydroergocalciferol
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: KOtBu 2: H2 / Pd-C 3: (i) ClSiMe3, (ii) Li-Hg View Scheme | |
Multi-step reaction with 4 steps 1: KOtBu 2: H2 / Pd-C 3: (i) nBuLi, (ii) /BRN= 471389/, Py 4: Na-Hg View Scheme |
The VitaminD4, with the CAS registry number 511-28-4, has the systematic name of (3S,5Z,7E)-9,10-secoergosta-5,7,10-trien-3-ol. And the molecular formula of the chemical is C28H46O.
The characteristics of VitaminD4 are as followings: (1)ACD/LogP: 10.07; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 9.23 Å2; (7)Index of Refraction: 1.52; (8)Molar Refractivity: 125.88 cm3; (9)Molar Volume: 413.6 cm3; (10)Polarizability: 49.9×10-24cm3; (11)Surface Tension: 36.6 dyne/cm; (12)Density: 0.96 g/cm3; (13)Flash Point: 219.2 °C; (14)Enthalpy of Vaporization: 89.17 kJ/mol; (15)Boiling Point: 504.9 °C at 760 mmHg; (16)Vapour Pressure: 2.63E-12 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O[C@@H]1CC(\C(=C)CC1)=C\C=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](C)C(C)C)C
(2)InChI: InChI=1/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
(3)InChIKey: DIPPFEXMRDPFBK-JPWDPSJFBS