12-Ketochenodeoxycholic acid methyl ester

Base Information

Chemical Name:12-Ketochenodeoxycholic acid methyl ester
CAS No.:10538-64-4
Molecular Formula:C25H40 O5
Molecular Weight:420.59
Hs Code.:
UNII:G56Y0X0CEC
DSSTox Substance ID:DTXSID40909482
Nikkaji Number:J1.075.718E
Wikidata:Q27278781

Synonyms:10538-64-4;12-Ketochenodeoxycholic acid methyl ester;UNII-G56Y0X0CEC;G56Y0X0CEC;Methyl 3alpha,7alpha-dihydroxy-12-oxo-5beta-Cholan-24-oate;5beta-Cholan-24-oic acid, 3alpha,7alpha-dihydroxy-12-oxo-, methyl ester;(3alpha,5beta,7alpha)-3,7-Dihydroxy-12-oxocholan-24-oic Acid Methyl Ester;(3alpha,5beta,7alpha)-3,7-Dihydroxy-12-oxocholan-24-oicAcidMethylEster;methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;SCHEMBL10385700;DTXSID40909482;5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.-dihydroxy-12-oxo-, methyl ester;Cholan-24-oic acid, 3,7-dihydroxy-12-oxo-, methyl ester, (3.alpha.,5.beta.,7.alpha.)-;12-MONOKETOCHOLIC ACID METHYL ESTER;Methyl 3,7-dihydroxy-12-oxocholan-24-oate;methyl 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate;Q27278781;METHYL 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLAN-24-OATE;(3a,?5b,?7a)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oic Acid Methyl Ester;3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-5.BETA.-CHOLANIC ACID METHYL ESTER;5.BETA.-CHOLANIC ACID, 3.ALPHA.,7.ALPHA.-DIHYDROXY-12-OXO-, METHYL ESTER

Suppliers and Price of 12-Ketochenodeoxycholic acid methyl ester

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
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
25mg
$ 215.00

TRC
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
100mg
$ 760.00

TRC
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
50mg
$ 400.00

A2B
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
250mg
$ 1635.00

A2B
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
100mg
$ 771.00

A2B
(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster
25mg
$ 326.00

Total 3 raw suppliers

Chemical Property of 12-Ketochenodeoxycholic acid methyl ester

Chemical Property:

Melting Point:158-160 °C(Solv: acetone (67-64-1); ligroine (8032-32-4))
Boiling Point:540.0±50.0 °C(Predicted)
PSA：83.83000
Density:1.137±0.06 g/cm3(Predicted)
LogP:3.74530
XLogP3:3.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:420.28757437
Heavy Atom Count:30
Complexity:691

Purity/Quality:

98%,99%, ^*data from raw suppliers

(3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oicAcidMethylEster ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C
Isomeric SMILES:C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Uses (3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oic Acid Methyl Ester is an intermediate in the synthesis of 12β-Hydroxyisocholic Acid (H943480), a bile acid. (3α,?5β,?7α)?-3,?7-?Dihydroxy-?12-?oxocholan-?24-?oic Acid Methyl Ester was found to increase the toxicity of verapamil, a cardioactive drug, in rats.

Technology Process of 12-Ketochenodeoxycholic acid methyl ester

There total 12 articles about 12-Ketochenodeoxycholic acid methyl ester 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: 86.0%