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LITHOCHOLIC ACID

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LITHOCHOLIC ACID Basic information

Product Name:
LITHOCHOLIC ACID
CAS:
434-13-9
MF:
C24H40O3
MW:
376.57
EINECS:
207-099-1
Mol File:
434-13-9.mol
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LITHOCHOLIC ACID Chemical Properties

Melting point:
183-188 °C(lit.)
alpha 
D20 +33.7° (c = 1.5 in abs ethanol); D19 +23.3° (Wieland); D20 +32.1° (Fischer)
Boiling point:
445.09°C (rough estimate)
Density 
1.0454 (rough estimate)
refractive index 
35.5 ° (C=1, EtOH)
Flash point:
9℃
storage temp. 
Refrigerator
pka
4.76±0.10(Predicted)
form 
Powder
color 
White to off-white
Water Solubility 
18.83ug/L(25 ºC)
Merck 
5545
BRN 
3217757
InChIKey
SMEROWZSTRWXGI-HVATVPOCSA-N
CAS DataBase Reference
434-13-9(CAS DataBase Reference)
EPA Substance Registry System
Lithocholic acid (434-13-9)
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Safety Information

Safety Statements 
22-24/25
RIDADR 
UN1230 - class 3 - PG 2 - Methanol, solution
WGK Germany 
2
RTECS 
FZ2275000
HS Code 
29181998

MSDS

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LITHOCHOLIC ACID Usage And Synthesis

Chemical Properties

white to off-white powder

Uses

A cholic acid derivative as TGR5 modulator. Found in ox bile, human bile, rabbit bile, and in ox and pig gallstones.

Uses

LD50(mouse) 3900 mg/kg po

Uses

Cholagogue;Anticholelithogenic

Definition

ChEBI: A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action.

General Description

Hexagonal leaflets (from alcohols) or prisms (from acetic acid) or white powder.

Air & Water Reactions

Insoluble in water.

Health Hazard

ACUTE/CHRONIC HAZARDS: When heated to decomposition LITHOCHOLIC ACID emits acrid smoke and fumes.

Fire Hazard

Flash point data for LITHOCHOLIC ACID are not available. LITHOCHOLIC ACID is probably combustible.

Purification Methods

Lithocholic acid can be purified by conversion to the rather insoluble Na or K salt by addition of the equivalent amount of aqueous NaOH or KOH, filtering off the alkali salt, washing it with ice cold H2O, dissolving it in the least volume of boiling H2O, acidifying with the dilute HCl (slight excess), filtering off the acid, washing with cold H2O and drying it thoroughly in a vacuum. Recrystallise it from Me2CO, EtOH or acetic acid. The methyl ester crystallises from MeOH, with 0.5 mol of MeOH, and has m 92-93o, [] D 25 +34o (MeOH). It has also been purified by recrystallisation from pet ether (b 40-60o) and, after chromatography on Al2O3 in pet ether, gave a labile form m 92-93o which is transformed to the stable form m 125-126o after standing for 2days in a vacuum desiccator. [Hoelm & Mason J Am Chem Soc 62 569 1940, Sarel & Yanuka J Org Chem 24 2018 1959, Beilstein 10 IV 785.]

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