1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol

Base Information

Chemical Name:1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol
CAS No.:63181-13-5
Molecular Formula:C27H44O2
Molecular Weight:400.64
Hs Code.:
UNII:N72HYL8OKC
DSSTox Substance ID:DTXSID30415284
Metabolomics Workbench ID:35784

Synonyms:1|A-Calcidol;1beta-Calcidol;N72HYL8OKC;63181-13-5;UNII-N72HYL8OKC;1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol;Alfacalcidol impurity B [EP];(1R,3R,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;1beta-hydroxyvitamin D3 / 1beta-hydroxycholecalciferol;(5Z,7E)-(1R,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol;(5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1beta,3beta-diol;9,10-Secocholesta-5,7,10(19)-triene-1,3-diol, (1beta,3beta,5Z,7E)-;1.BETA.-CALCIDOL;SCHEMBL9050240;DTXSID30415284;(1R,3R,E)-5-(2-((1R,3aS,7aR,E)-7a-Methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol;1.BETA.-HYDROXY VITAMIN D3;LMST03020235;ALFACALCIDOL IMPURITY B [EP IMPURITY];(1R,3R,5Z,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3-DIOL;9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3-DIOL, (1.BETA.,3.BETA.,5Z,7E)-;(1R,3R,Z)-5-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol

Suppliers and Price of 1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

ChemScene
(1R,3R,Z)-5-((E)-2-((1R,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)dihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol 98.88%
10mg
$ 870.00

Total 15 raw suppliers

Chemical Property of 1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol

Chemical Property:

PSA：40.46000
LogP:6.58980
XLogP3:6.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:6
Exact Mass:400.334130642
Heavy Atom Count:29
Complexity:643

Purity/Quality:

99%HPLC ^*data from raw suppliers

(1R,3R,Z)-5-((E)-2-((1R,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)dihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol 98.88% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomeric SMILES:C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=C)O)O)C
Uses An inactive isomeric impurity of Alphacalcidol (A524000).

Technology Process of 1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol

There total 15 articles about 1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

: 86307-24-6,86307-63-3,87649-60-3,87649-61-4,101565-49-5
(1S,5R)-5-(tert-Butyl-dimethyl-silanyloxy)-3-[2-[(1R,3aS)-1-((R)-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-2-methylene-cyclohexanol

: 41294-56-8,58028-00-5,63181-13-5,65445-14-9,65445-15-0,76135-93-8,89577-10-6,134523-94-7,142865-40-5
1α-hydroxycholecalciferol

Guidance literature:: With tetrabutyl ammonium fluoride; In tetrahydrofuran;
DOI:10.1021/jo00359a061

Reference yield:

: 1α-hydroxy-3,5-cyclovitamin D₃

: 41294-56-8
1α-hydroxyvitamin 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

Guidance literature:: With acetic acid; In dimethyl sulfoxide; at 50 ℃; for 1h; Overall yield = 87 %; Overall yield = 2.2 g; Inert atmosphere;
DOI:10.1055/s-0033-1339867