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| CAS No.: | 2646-38-0 |
|---|---|
| Name: | CHENODEOXYCHOLIC ACID SODIUM |
| Molecular Structure: | |
|
|
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| Formula: | C24H40 O4 . Na |
| Molecular Weight: | 414.561 |
| Synonyms: | 5b-Cholan-24-oic acid, 3a,7a-dihydroxy-, monosodium salt (8CI);5b-Cholanic acid, 3a,7a-dihydroxy-, sodium salt (7CI);Chenodeoxycholic acidsodium salt;Chenodesoxycholic acid sodium salt;NSC 681066;Sodiumchenodeoxycholate;Sodium chenodesoxycholate;Chenodeoxycholic acid sodium salt; |
| Density: | g/cm3 |
| Melting Point: | 298 °C(dec.) |
| Boiling Point: | 547.1°Cat760mmHg |
| Flash Point: | 298.8°C |
| Hazard Symbols: |
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| Risk Codes: | 20/21/22-40 |
| Safety: | Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits toxic fumes of Na2O. See also CHENODESOXYCHOLIC ACID. |
| PSA: | 80.59000 |
| LogP: | 3.14320 |
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Chemistry
IUPAC Name: Sodium(4R)-4-[(3R,7R,9S,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
Following is the structure of Chenodeoxycholic acid sodium salt (CAS NO.2646-38-0):
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Empirical Formula: C24H39NaO4
Molecular Weight: 414.5538 g/mol
Enthalpy of Vaporization: 95.01 kJ/mol
Boiling Point: 547.1 °C at 760 mmHg
Vapour Pressure: 2.98E-14 mmHg at 25 °C
Flash Point of Chenodeoxycholic acid sodium salt (CAS NO.2646-38-0): 298.8 °C
Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2C1(CC[C@H]3C2[C@@H](CC4C3(CC[C@H](C4)O)C)O)C.[Na+]
InChI: InChI=1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15?,16-,17-,18+,19+,20-,22?,23?,24?;/m1./s1
InChIKey: WDFRNBJHDMUMBL-ZAYPVJMVSA-M
Toxicity Data With Reference
| 1. | ivn-rat LD50:100 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 11 (1977),2499. | ||
| 2. | scu-mus LD50:1450 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 11 (1977),2499. | ||
| 3. | ivn-mus LD50:114 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 11 (1977),2499. |
Safety Profile
Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition, Chenodeoxycholic acid sodium salt (CAS NO.2646-38-0) emits toxic fumes of Na2O. See also CHENODESOXYCHOLIC ACID.
Hazard Codes: 
Xn
Risk Statements: 20/21/22-40
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 22-36
S22:Do not breathe dust.
S36:Wear suitable protective clothing.
RTECS: FZ2231000
Specification
Chenodeoxycholic acid sodium salt , its cas register number is 2646-38-0. It also can be called Chenodesoxycholic acid sodium salt ; Sodium chenodeoxycholate ; and Sodium chenodesoxycholate . Its classification code is Drug / Therapeutic Agent.