77881-13-1

Name (17alpha)-17-hydroxy-3-oxoandrost-4-ene-17-carbonitrile
CAS 77881-13-1
EINECS(EC#) 278-780-9
Molecular Formula C20H27NO2
MDL Number MFCD18452761
Molecular Weight 313.43
MOL File 77881-13-1.mol
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Chemical Properties

Melting point  222-226℃
Boiling point  498.5±45.0 °C(Predicted)
density  1.17±0.1 g/cm3(Predicted)
vapor pressure  0.001Pa at 25℃
pka 11.20±0.60(Predicted)
Water Solubility  10mg/L at 25℃
InChI InChI=1/C20H27NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h11,15-17,23H,3-10H2,1-2H3/t15-,16+,17+,18+,19+,20-/s3
InChIKey JYCSLUASXDFIEL-GLPRFSKWNA-N
SMILES C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@](O)(C#N)CC3)CC2 |&1:4,8,10,12,14,18,r|
LogP 2.43 at 25℃

Safety Data

REACH Registrations Inactive

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