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| CAS No.: | 4248-66-2 |
|---|---|
| Name: | Cyanoketone |
| Molecular Structure: | |
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| Formula: | C23H33NO2 |
| Molecular Weight: | 355.57 |
| Synonyms: | (2S,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile;cyanotrimethylandrostenolone;cyano-ketone;cyanoketone;17β-hydroxy-4,4,17-trimethyl-3-oxoandrost-5-ene-2α-carbonitrile;2α-cyano-4,4,17α-trimethyl-17β-hydroxy-5-androsten-3-one;2α-cyano-17β-hydroxy-4,4,17α-trimethylandrost-5-en-3-one; |
| Density: | 1.12g/cm3 |
| Boiling Point: | 499.9°Cat760mmHg |
| Flash Point: | 256.1°C |
| Safety: | Experimental reproductive effects. An experimental teratogen. A steroid. When heated to decomposition it emits toxic fumes of CN− and NOx. See also CYANIDE. |
| PSA: | 61.09000 |
| LogP: | 4.65508 |
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Chemistry
Molecule structure of Cyanotrimethylandrostenolone (CAS NO.4248-66-2):
IUPAC Name: (2S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-4,4,10,13,17-pentamethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2-carbonitrile
Molecular Weight: 355.51362 g/mol
Molecular Formula: C23H33NO2
Density: 1.12 g/cm3
Boiling Point: 499.9 °C at 760 mmHg
Flash Point: 256.1 °C
Index of Refraction: 1.555
Molar Refractivity: 101.59 cm3
Molar Volume: 316.2 cm3
Polarizability: 40.27×10-24 cm3
Surface Tension: 46.5 dyne/cm
Enthalpy of Vaporization: 88.49 kJ/mol
Vapour Pressure: 4.35E-12 mmHg at 25 °C
XLogP3-AA: 4.1
H-Bond Donor: 1
H-Bond Acceptor: 3
Tautomer Count: 2
Exact Mass: 355.251129
MonoIsotopic Mass: 355.251129
Topological Polar Surface Area: 61.1
Heavy Atom Count: 26
Complexity: 743
Defined Atom StereoCenter Count: 7
Canonical SMILES: CC1(C2=CCC3C4CCC(C4(CCC3C2(CC(C1=O)C#N)C)C)(C)O)C
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(C[C@H](C(=O)C4(C)C)C#N)C
InChI: InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14(13-24)19(20)25)8-10-22(4)17(15)9-11-23(22,5)26/h7,14-17,26H,6,8-12H2,1-5H3/t14-,15+,16-,17-,21+,22-,23-/m0/s1
InChIKey: GTBRTGPZZALPNS-MXHVRSFHSA-N
Classification Code of Cyanotrimethylandrostenolone (CAS NO.4248-66-2): Hormone; Reproductive Effect
Toxicity Data With Reference
| 1. | ims-rat TDLo:60 mg/kg (female 19D post):REP | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 121 (1966),757. | ||
| 2. | ims-rat TDLo:720 mg/kg (15-20D preg):TER | ENDOAO Endocrinology (Baltimore). 87 (1970),432. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Experimental reproductive effects. An experimental teratogen. A steroid. When heated to decomposition it emits toxic fumes of CN− and NOx. See also CYANIDE.
Specification
Cyanotrimethylandrostenolone (CAS NO.4248-66-2) is also named as 2-alpha-Cyano-4,4,17-alpha-trimethylandrost-5-en-17-beta-ol-3-one ; 2alpha-Cyano-4,4,17alpha-trimethyl-17beta-hydroxy androst-5-ene-3-one ; 2alpha-Cyano-4,4,17alpha-trimethyl-3-oxo-5-androstene-17beta-ol ; 2alpha-Cyano-4,4,17alpha-trimethylandrost-5-en-17beta-ol-3-one ; BRN 5763422 ; Cyanoketone ; Androst-5-ene-2-alpha-carbonitrile, 17-beta-hydroxy-4,4,17-trimethyl-3-oxo- .