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| CAS No.: | 434-13-9 |
|---|---|
| Name: | LITHOCHOLIC ACID |
| Article Data: | 48 |
| Molecular Structure: | |
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|
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| Formula: | C24H40 O3 |
| Molecular Weight: | 376.58 |
| Synonyms: | 5b-Cholan-24-oic acid, 3a-hydroxy- (8CI); 5b-Cholanic acid, 3a-hydroxy- (7CI); 17b-(1-Methyl-3-carboxypropyl)etiocholan-3a-ol; 3-Hydroxycholan-24-oic acid;3a-Hydroxy-5b-cholan-24-oate; 3a-Hydroxy-5b-cholan-24-oic acid; 3a-Hydroxy-5b-cholanic acid; 3a-Hydroxy-5b-cholanoic acid; 3a-Hydroxycholanic acid;Lithocholic acid; NSC 683770 |
| EINECS: | 207-099-1 |
| Density: | 1.073g/cm3 |
| Melting Point: |
183-188 °C(lit.) |
| Boiling Point: | 511°Cat760mmHg |
| Flash Point: | 276.9°C |
| Solubility: | 18.83ug/L(25 oC) |
| Appearance: | white to off-white powder |
| Safety: | Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 57.53000 |
| LogP: | 5.50710 |
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Chemistry
IUPAC: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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
Lithocholic acid with CAS NO.of 434-13-9 is also called for (3-alpha,5-beta)-3-Hydroxycholan-24-oic acid ; 17-beta-(1-Methyl-3-carboxypropyl)ethiocholan-3-alpha-ol ; 17beta-(1-Methyl-3-carboxypropyl)etiocholan-3alpha-ol ; 3-Hydroxycholan-24-oic acid ; 3-alpha-Hydroxy-5-beta-cholanic acid ; 3-alpha-Hydroxycholanic acid ; 3alpha-Hydroxy-5beta-cholan-24-oic acid ; 3alpha-Hydroxy-5beta-cholanic acid ; 3alpha-Hydroxycholanic acid ; 4-10-00-00785 (Beilstein Handbook Reference) ; 5-beta-Cholanic acid, 3-alpha-hydroxy- ; 5beta-Cholan-24-oic acid, 3alpha-hydroxy- ; BRN 3217757 ; CCRIS 363 ; Cholan-24-oic acid, 3-hydroxy-, (3alpha,5beta)- ; EINECS 207-099-1 ; HSDB 4113 and so on.
Molecular Formula: C24H40O3
Molecular Weight: 376.57
EINECS: 207-099-1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.89
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 5.5): 11264.65
ACD/BCF (pH 7.4): 179.98
ACD/KOC (pH 5.5): 16237.34
ACD/KOC (pH 7.4): 259.43
H bond acceptors: 3
H bond donors: 2
Freely Rotating Bonds: 5
Index of Refraction: 1.528
Molar Refractivity: 108.05 cm3
Molar Volume: 350.8 cm3
Surface Tension: 41.5 dyne/cm
Density: 1.073 g/cm3
Flash Point: 276.9°C
Enthalpy of Vaporization: 90.01 kJ/mol
Boiling Point: 511°C at 760 mmHg
Vapour Pressure: 1.4E-12 mmHg at 25°C
The appearance of Lithocholic acid (CAS NO.434-13-9) is white to off-white powder and insoluble in water.
The molecular structure of Lithocholic acid with CAS NO.of 434-13-9:
Toxicity Data With Reference
| 1. | sln-smc 100 mg/L | CRNGDP Carcinogenesis. 5 (1984),447. | ||
| 2. | dnd-mus:oth 2500 µmol/L | CBINA8 Chemico-Biological Interactions. 52 (1985),311. | ||
| 3. | orl-rat TDLo:16 g/kg (female 0-19D post):REP | TJADAB Teratology, A Journal of Abnormal Development. 43 (1991),355. | ||
| 4. | orl-mus LD50:3900 mg/kg | NCILB* Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to the National Cancer Institute by Litton Bionetics, Inc. (Bethesda, MD) NIH-NCI-E-C-72-3252 . |
Consensus Reports
NCI Carcinogenesis Bioassay (gavage); No Evidence: mouse, rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-175 ,1979. . EPA Genetic Toxicology Program.
Safety Profile
Moderately toxic by ingestion. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety Statements: 22-24/25
S22:Do not breathe dust.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 2
RTECS: FZ2275000
Specification
1.Treatment of Lithocholic acid with CAS NO.of 434-13-9 in Wastewater :
Total removal:92.81 percent
Total biodegradation:0.77 percent
Total sludge adsorption:92.04 percent
Total to Air:0.00 percent
(using 10000 hr Bio P,A,S)
2.Handling and Storage
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Store in a tightly closed container.
3.Fire Fighting Measures
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH(approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.