Ursodeoxycholic acid (128-13-2),Ursodeoxycholic acid (128-13-2) Manufacturers & Suppliers,Synthesis,MSDS

Basic information

Name:
Ursodeoxycholic acid
CAS No.:
128-13-2
Molecular Structure:
Formula:
C₂₄H₄₀O₄
Molecular Weight:
392.58 .
Deleted CAS:
80225-86-1|50809-41-1
Synonyms:
(4R)-4-[(3R,5S,7S,8R,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha.,5-.beta., 7-.beta.)-;Cholan-24-oic acid,3,7-dihydroxy-,(3R,5a,- 7a)-;UDCA;5.beta.-Chol-24-oic acid-3.alpha., 7.beta.-diol;Arsacol;Ursochol;Antigall;Urso (TN);Ursodiol;Antigall (TN);Actigall;Urso;Litursol;Deursil;Desocol;Ursodeoxycholic acid (JP14);Delursan;Ursodiol (USP);deoxy-;Urso Deoxy Cholic Acid;7beta-Hydroxylithocholic acid;Ursodeoxycholoc acid;
EINECS:
204-879-3
Density:
1.128 g/cm³
Melting Point:
203-204 °C(lit.)
Boiling Point:
547.1 °C at 760 mmHg
Flash Point:
298.8 °C
Solubility:
practically insoluble in water
Appearance:
white crystalline powder
Hazard Symbols:
Xi
Risk Codes:
36/37/38
Safety Description:
24/25-36-26 Details

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Chemistry

Molecule structure of Ursodeoxycholic acid (CAS NO.128-13-2):

IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular Weight: 392.572 g/mol
Molecular Formula: C₂₄H₄₀O₄
Density: 1.128 g/cm³
Melting Point: 203-204 °C(lit.)
Boiling Point: 547.1 °C at 760 mmHg
Flash Point: 298.8 °C
Index of Refraction: 1.543
Molar Refractivity: 109.65 cm³
Molar Volume: 347.8 cm³
Surface Tension: 46 dyne/cm
Enthalpy of Vaporization: 95.01 kJ/mol
Vapour Pressure: 2.98E-14 mmHg at 25 °C
Solubility Ethanol: 50 mg/mL, clear
Water Solubility: practically insoluble
XLogP3-AA: 4.9
H-Bond Donor: 3
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 392.29266
MonoIsotopic Mass: 392.29266
Topological Polar Surface Area: 77.8
Heavy Atom Count: 28
Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
EINECS: 204-879-3
Product Categories: Bile Acids; Biochemistry; Steroids; Intermediates & Fine Chemicals; Pharmaceuticals; API's

Uses

Ursodeoxycholic acid (CAS NO.128-13-2) can be used as an anticholelithogenic.

Production

Ursodeoxycholic acid is found in large quantities in bear bile.

Toxicity Data With Reference

1.	mmo-sat 40 mg/L	MUREAV Mutation Research. 158 (1985),45.
2.	orl-rat TDLo:11,900 mg/kg (4-20D preg):TER	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 246 (1980),149.
3.	orl-rat LD50:4600 mg/kg	BCFAAI Bollettino Chimico Farmaceutico. 126 (1987),282.
4.	ipr-rat LD50:890 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),95.
5.	ivn-rat LD50:310 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),95.
6.	ivn-mus LD50:240 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),95.

Safety Profile

Hazard Codes: Irritant Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26
S24/25:Avoid contact with skin and eyes.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 2
RTECS: FZ2000000
F: 10
Poison by intraperitoneal and intravenous routes. Experimental teratogenic and reproductive effects. Mutation data reported. Stimulates the flow of bile to the duodenum (a cholagogic). When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

Ursodeoxycholic acid (CAS NO.128-13-2) is also named as 17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol ; 3,7-Dihydroxycholan-24-oic acid ; 3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid ; 3-alpha,7-beta-Dihydroxycholanic acid ; 3-alpha,7-beta-Dioxycholanic acid ; 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid ; 4-10-00-01604 (Beilstein Handbook Reference) ; 7-beta-Hydroxylithocholic acid ; Actigall ; Arsacol ; BRN 3219888 ; CCRIS 5502 ; Cholit-ursan ; Delursan ; Destolit ; Deursil ; Litursol ; Lyeton ; NSC 657950 ; NSC 683769 ; Peptarom ; Solutrat ; UNII-724L30Y2QR ; UrSO ; Ursacol ; Urso 250 ; Urso DS ; Urso Forte ; Ursobilin ; Ursochol ; Ursocholic acid, deoxy- ; Ursodamor ; Ursodeoxycholate ; Ursodiol ; Ursofalk ; Ursolvan . Ursodeoxycholic acid (CAS NO.128-13-2) is white crystalline powder.