1beta-Hydroxycholic acid

Base Information

Chemical Name:1beta-Hydroxycholic acid
CAS No.:80875-94-1
Molecular Formula:C24H40 O6
Molecular Weight:424.578
Hs Code.:
DSSTox Substance ID:DTXSID001314707
Nikkaji Number:J420.790D
Metabolomics Workbench ID:36355
Mol file:80875-94-1.mol

Synonyms:1,3,7,12-tetrahydroxycholanoic acid;1,3,7,12-THCA;1beta-hydroxycholic acid;CA-1beta-ol

Suppliers and Price of 1beta-Hydroxycholic acid

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

Total 4 raw suppliers

Chemical Property of 1beta-Hydroxycholic acid

Chemical Property:

Vapor Pressure:4.89E-18mmHg at 25°C
Refractive Index:1.574
Boiling Point:621.3°C at 760 mmHg
Flash Point:343.5°C
PSA：118.22000
Density:1.242g/cm³
LogP:2.41950
XLogP3:2.6
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:424.28248899
Heavy Atom Count:30
Complexity:668

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)O)C)O)O)C
Isomeric SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)O)C

Technology Process of 1beta-Hydroxycholic acid

There total 22 articles about 1beta-Hydroxycholic acid 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: 90.0%

: 104854-47-9
methyl 7α,12α-diacetoxy-1β,3α-dihydroxy-5β-cholan-24-oate

: 80875-94-1,63266-89-7
1β,3α,7α,12α-tetrahydroxy-5β-cholan-24-oic acid

Guidance literature:: With water; sodium hydroxide; In methanol; at 120 ℃; for 13h;

Reference yield: 84.0%

: 1428531-74-1
isopropyl 1β,3α-dihydroxy-7α,12α-diacetoxy-5β-cholan-24-oate

: 80875-94-1,63266-89-7
1β,3α,7α,12α-tetrahydroxy-5β-cholan-24-oic acid

Guidance literature:: With water; sodium hydroxide; In methanol; at 120 ℃; for 13h;

Reference yield:

: 14773-00-3
methyl (5β,7α)-12-hydroxy-3-oxo-cholan-24-oate

: 80875-94-1,63266-89-7
1β,3α,7α,12α-tetrahydroxy-5β-cholan-24-oic acid

Guidance literature:: Multi-step reaction with 9 steps

1: 1.32 g / N,N-dimethylaminopyridine, Et₃N / CH₂Cl₂ / 1 h

2: 180 mg / Br₂ / acetic acid / 1 h / Ambient temperature

3: 98 mg / Li₂CO₃, LiBr / dimethylformamide / 4 h / 80 °C

4: 63 mg / Zn dust / acetone; acetic acid / 0.5 h / Ambient temperature

5: 30 percent H₂O₂, 2 N NaOH / ethanol / 4 h / Ambient temperature

6: diethyl ether

7: 43 mg / Cr(OAc)2 / tetrahydrofuran; ethanol / 2 h / Ambient temperature

8: 38 mg / NaBH₄ / propan-2-ol / 1 h

9: 112 mg / 2 N LiOH / methanol / 1 h / Heating

With dmap; lithium hydroxide; sodium hydroxide; sodium tetrahydroborate; dihydrogen peroxide; bromine; lithium carbonate; chromium(II) acetate; triethylamine; lithium bromide; zinc; In tetrahydrofuran; methanol; diethyl ether; ethanol; dichloromethane; acetic acid; N,N-dimethyl-formamide; isopropyl alcohol; acetone;
DOI:10.1248/cpb.34.2890