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| CAS No.: | 482-49-5 |
|---|---|
| Name: | doisynolic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C18H24 O3 |
| Molecular Weight: | 288.387 |
| Synonyms: | 16,17-Secoestra-1,3,5(10)-trien-17-oicacid, 3-hydroxy- (8CI); 2-Phenanthrenecarboxylic acid,1-ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, [1S-(1a,2b,4ab,10aa)]-; 2-Phenanthrenecarboxylicacid, 1-ethyl-1,2,3,4,4a,9,10,10a-octahydroxy-7-hydroxy-2-methyl- (7CI);3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid; Doisynolic acid;trans-Doisynolic acid |
| Density: | 1.131g/cm3 |
| Boiling Point: | 474.1°Cat760mmHg |
| Flash Point: | 254.6°C |
| Safety: | Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 57.53000 |
| LogP: | 3.94910 |
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Chemistry
Molecule structure of Doisynolic acid (CAS NO.482-49-5):
IUPAC Name: 1-Ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
Molecular Weight: 288.38136 g/mol
Molecular Formula: C18H24O3
Density: 1.131 g/cm3
Boiling Point: 474.1 °C at 760 mmHg
Flash Point: 254.6 °C
Index of Refraction: 1.552
Molar Refractivity: 81.46 cm3
Molar Volume: 254.9 cm3
Polarizability: 32.29×10-24 cm3
Surface Tension: 42.6 dyne/cm
Enthalpy of Vaporization: 77.68 kJ/mol
Vapour Pressure: 8.55E-10 mmHg at 25 °C
XLogP3-AA: 4.4
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 288.172545
MonoIsotopic Mass: 288.172545
Topological Polar Surface Area: 57.5
Heavy Atom Count: 21
Complexity: 407
Canonical SMILES: CCC1C2CCC3=C(C2CCC1(C)C(=O)O)C=CC(=C3)O
InChI: InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)
InChIKey of Doisynolic acid (CAS NO.482-49-5): GEGYYIFBFKSCPK-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-gpg TDLo:72 mg/kg/12W-I:ETA,REP | RSABAC Revista de la Sociedad Argentina de Biologia. 25 (1949),215. |
Safety Profile
Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Doisynolic acid (CAS NO.482-49-5) is also called 1-Ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-2-phenanthrenecarboxylic acid ; 1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid ; Acido doisynolico ; Acido doisynolico [Spanish] ; 16,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3-hydroxy- 3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid .