1beta-Calcitriol

Base Information

Chemical Name:1beta-Calcitriol
CAS No.:66791-71-7
Deprecated CAS:97091-37-7
Molecular Formula:C27H44O3
Molecular Weight:416.645
Hs Code.:
UNII:IR1PLU81NA
Wikidata:Q27280857
Metabolomics Workbench ID:35815
ChEMBL ID:CHEMBL4099875
Mol file:66791-71-7.mol

Synonyms:Impurity B of Calcitriol;1beta-Calcitriol;66791-71-7;1-Epicalcitriol;1-epi-Calcitriol;NS 8;UNII-IR1PLU81NA;IR1PLU81NA;Calcitriol impurity B [EP];1beta,25-Dihydroxyvitamin-D3;CHEMBL4099875;1beta,25-Dihydroxycholecalciferol;Calcitriol specified impurity B [EP];(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,4E,7aR)-octahydro-1-((1R)-5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3R)-;1beta,25-dihydroxyvitamin D3 / 1beta,25-dihydroxycholecalciferol;Epi-Calcitriol;(5Z,7E)-(1R,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol;9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1beta,3beta,5Z,7E)-;1.BETA.-CALCITRIOL;SCHEMBL9048511;BDBM50241974;LMST03020266;MFCD22124486;CS-1176;1.BETA.,25-DIHYDROXYVITAMIN-D3;HY-13292;MS-27264;1.BETA.,25-DIHYDROXYCHOLECALCIFEROL;CALCITRIOL IMPURITY B [EP IMPURITY];Q27280857;9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, (1.BETA.,3.BETA.,5Z,7E)-

Suppliers and Price of 1beta-Calcitriol

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

TRC
1-epi-Calcitriol
10mg
$ 3970.00

Crysdot
ImpurityBofCalcitriol 98+%
10mg
$ 2233.00

Crysdot
ImpurityBofCalcitriol 98+%
5mg
$ 1750.00

ChemScene
ImpurityBofCalcitriol 97.45%
10mg
$ 3828.00

ChemScene
ImpurityBofCalcitriol 97.45%
5mg
$ 3000.00

ChemScene
ImpurityBofCalcitriol 97.45%
1mg
$ 960.00

Biosynth Carbosynth
1-b-Calcitriol
10 mg
$ 3950.00

Biosynth Carbosynth
1-b-Calcitriol
25 mg
$ 6250.00

AK Scientific
1beta-Calcitriol
10mg
$ 7880.00

Total 25 raw suppliers

Chemical Property of 1beta-Calcitriol

Chemical Property:

Boiling Point:565.0±50.0 °C(Predicted)
PKA:14.43±0.40(Predicted)
PSA：60.69000
Density:1.06±0.1 g/cm3(Predicted)
LogP:5.70470
XLogP3:5.1
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:416.32904526
Heavy Atom Count:30
Complexity:688

Purity/Quality:

97% ^*data from raw suppliers

1-epi-Calcitriol ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomeric SMILES:C[C@H](CCCC(C)(C)O)[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 impurity of Calcitriol (C144500).

Technology Process of 1beta-Calcitriol

There total 37 articles about 1beta-Calcitriol 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:

: (R)-6-{(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-Bis-(tert-butyl-dimethyl-silanyloxy)-2-methylene-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-7a-methyl-octahydro-inden-1-yl}-2-methyl-heptan-2-ol

: 66791-71-7
1,25-Dihydroxyvitamin D3

Guidance literature:: With camphor-10-sulfonic acid; In methanol; Yield given;
DOI:10.1016/S0960-894X(97)10204-9

Reference yield:

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

: 66791-71-7
1,25-Dihydroxyvitamin D3

Guidance literature:: With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃;
DOI:10.1021/jo0353435

Reference yield:

: 203126-99-2
(3R,5R)-5-[(benzyloxymethyl)oxy]oct-1-en-7-yne-3-ol

: 66791-71-7
1,25-Dihydroxyvitamin D3

Guidance literature:: Multi-step reaction with 4 steps

1: BF₃*OEt₂; thiophenol / CH₂Cl₂ / 0.25 h / 0 °C

2: 2,6-lutidine / CH₂Cl₂ / 0.5 h / 0 °C

3: PPh₃; triethylamine / Pd₂(dba)3*CHCl₃ / toluene / 2 h / 120 °C

4: camphorsulfonic acid / methanol / 12 h / 20 °C

With 2,6-dimethylpyridine; camphor-10-sulfonic acid; boron trifluoride diethyl etherate; thiophenol; triethylamine; triphenylphosphine; tris(dibenzylideneacetone)dipalladium⁽⁰⁾ chloroform complex; In methanol; dichloromethane; toluene; 1: deprotection of benzyloxymethyl group / 2: silylation / 3: coupling / 4: desilylation;
DOI:10.1016/S0968-0896(99)00262-X