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Home> Encyclopedia >   /  Endocrine System Agents  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals
Ursodeoxycholic acid structure
Ursodeoxycholic acid structure

Ursodeoxycholic acid

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
CAS No.:128-13-2
Molecular Weight:392.572
Introduction:

Used as an anticholelithogenic

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1. Names and Identifiers
1.1 Name
Ursodeoxycholic acid
1.2 Synonyms

(3α,5β,7β)-3,7-Dihydroxycholan-24-oic acid (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 17β-(1-Methyl-3-carboxypropyl)etiocholane-3α,7β-diol 3α,7β-Dihydroxy-5β-cholan-24-oate 3α,7β-Dihydroxy-5β-cholan-24-oic acid 3α,7β-Dihydroxy-5β-cholanic acid 3α,7β-Dihydroxy-5β-cholanoic acid 3α,7β-Dihydroxycholanic acid 5.beta.-Chol-24-oic acid-3.alpha., 7.beta.-diol 5β-Cholan-24-oic acid, 3α,7β-dihydroxy- 5β-Cholanic acid, 3α,7β-dihydroxy- 7beta-Hydroxylithocholic acid 7β-Hydroxylithocholic acid Actigall Adursal Antigall Antigall (TN) Arsacol Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha.,5-.beta., 7-.beta.)- Cholan-24-oic acid, 3,7-dihydroxy-, (3α,5β,7β)- Cholan-24-oic acid,3,7-dihydroxy-,(3R,5a,- 7a)- Cholit-Ursan Delursan deoxy- Desocol Desol Destolit Deursil Litursol Lyeton NSC 683769 Paptarom Solutrat UDCA Urdes Urosiol Ursacol Ursic acid Urso Urso (TN) Urso Deoxy Cholic Acid Ursobilin Ursochol Ursocholic acid, deoxy- Ursocol Ursodamor Ursodeoxycholic acid (JP14) Ursodeoxycholoc acid Ursodesoxycholic acid Ursodiol Ursodiol (USP) Ursofalk Ursogall Ursolvan Ursosan

1.3 CAS No.
128-13-2
1.4 CID
31401
1.5 EINECS(EC#)
204-879-3
1.6 Molecular Formula
C24H40O4 (isomer)
1.7 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
1.8 InChkey
RUDATBOHQWOJDD-UZVSRGJWSA-N
1.9 Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
1.10 Isomers 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]4[C@@]3(CC[C@H](C4)O)C)O)C
2. Properties
3.1 Density
1.128
3.1 Melting point
203-206℃
3.1 Boiling point
547.1 °C at 760mmHg
3.1 Refractive index
60.5 ° (C=2, EtOH)
3.1 Flash Point
298.8 °C
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
392.29300
3.1 PSA
77.76000
3.1 logP
4.47790
3.1 Solubility
ethanol: 50?mg/mL, clear
3.2 Appearance
white crystalline powder
3.3 Color/Form
Powder
3.4 pKa
pKa 5.04±0.04(H2Ot = 25.0±0.1I = 0.00)(Approximate)
3.5 Water Solubility
practically insoluble in water
3.6 Stability
Stable under normal temperatures and pressures.
3.7 StorageTemp
Store in a tightly closed container. Store in a cool, dry area away from incompatible substances.
3. Use and Manufacturing
4.1 Definition
ChEBI: A bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones.
4.2 Purification Methods
Recrystallise ursodiol from wet Et2O, EtOH or EtOH/MeOH. [Iwasaki Hoppe Seyler's Z Physiol Chem 244 181, 183 1936, Beilstein 10 III 1635.] Ursodeoxycholic acid Preparation Products And Raw materials Raw materials
4.3 Storage
Ambient temperatures.
4.4 Usage

Used as an anticholelithogenic

4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S24/25
5.1 RIDADR
25kgs
5.1 WGK Germany
2
5.1 RTECS
FZ2000000
5.1 Safety

Hazard Codes:?IrritantXi
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.

5.2 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.

5.3 Toxicity
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.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
A secondary bile acid
10. Computational chemical data
  • Molecular Weight:392.572g/mol
  • Molecular Formula:C24H40O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.9
  • Exact Mass:392.29265975
  • Monoisotopic Mass:392.29265975
  • Complexity:605
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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