3,6,7,12-Tetrahydroxycholanoic acid

Base Information

• Chemical Name: 3,6,7,12-Tetrahydroxycholanoic acid
• CAS No.: 75110-48-4
• Molecular Formula: C₂₄H₄₀O₆
• Molecular Weight: 424.578
• Mol file: 75110-48-4.mol

Synonyms:3 alpha, 6 beta, 7 beta, 12 alpha-tetrahydroxy-5 alpha-cholanoic acid;3,6,7,12-tetrahydroxycholanoic acid;3,6,7,12-THCA

Chemical Property of 3,6,7,12-Tetrahydroxycholanoic acid

Chemical Property:

• Vapor Pressure: 4.99E-17mmHg at 25°C
• Refractive Index: 1.574
• Boiling Point: 602.5°C at 760 mmHg
• Flash Point: 332.2°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:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(C(C4C3(CCC(C4)O)C)O)O)O)C
• General Description: (3α,5β,6β,7β,12α)-3,6,7,12-tetrahydroxy-Cholan-24-oic acid is an unusual bile acid identified in human amniotic fluid and urine, particularly in patients with cholestatic liver disease. It is one of several tetrahydroxylated derivatives of 5β-cholan-24-oic acid, characterized by hydroxyl groups at the 3α, 6β, 7β, and 12α positions. Its presence in biological fluids suggests a potential role as a biomarker for cholestatic conditions, though further research is needed to clarify its metabolic and clinical significance.

Technology Process of 3,6,7,12-Tetrahydroxycholanoic acid

There total 7 articles about 3,6,7,12-Tetrahydroxycholanoic 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%

methyl 3α,12α-diacetoxy-6β,7β-dihydroxy-5β-cholanoate (122387-60-4) → 3α,6β,7β,12α-tetrahydroxy-5β-cholan-24-oic acid (75110-48-4)

Guidance literature:

With potassium hydroxide; In methanol; for 1h; Heating;

DOI:10.1016/0039-128X(90)90048-G

Reference yield:

→ 3α,6β,7β,12α-Tetrahydroxy-5β-cholansaeure-(24) (63266-88-6,75110-48-4,80875-92-9,80875-93-0,117997-15-6,133269-41-7,133269-42-8,138233-70-2,140852-40-0,140852-41-1)

Guidance literature:

6β,7β-Dihydroxy-3α,12α-diacetoxy-5β-cholansaeure-methylester, 2n-NaOH/Methoxyethanol (Kochen);

Reference yield:

methyl 3α,12α-diacetoxy-5β-chol-6-en-24-oate (2309-11-7) → 3α,6β,7β,12α-tetrahydroxy-5β-cholan-24-oic acid (75110-48-4)

Guidance literature:

With osmium(VIII) oxide; In pyridine; diethyl ether; for 48h; Ambient temperature;

DOI:10.1016/0039-128X(90)90090-X

upstream raw materials:

methyl 3α,12α-diacetoxy-5β-chol-6-en-24-oate

methyl 3α,12α-diacetoxy-6β,7β-dihydroxy-5β-cholanoate

methyl 6α-bromo-3α,12α-acetoxy-7-oxo-5β-cholanoate

methyl cholate

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