CAS 963-75-7 5alpha-Androst-2-en-17-one (HCID 101928)

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Basic information

CAS: 963-75-7
Standard SMILES: C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ISJVDMWNISUFRJ-HKQXQEGQSA-N
Molecular formula: C19H28O
Average molar mass: 272.4 g/mol
Monoisotopic mass: 272.21401552

Overview

structure given in first source

Names & identifiers

Preferred name: 5alpha-Androst-2-en-17-one
IUPAC: (5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
English name: Androst-2-en-17-one
Molecular formula: C19H28O
Molecular weight: 272.43

Names & synonyms

963-75-75alpha-Androst-2-en-17-oneAndrost-2-en-17-oneAHC8P4E4ZL5-androst-2-en-17-oneDTXSID30914585RefChem:5580355 alpha-androst-2-en-17-oneDTXCID001474040213-517-35a-Androst-2-en-17-oneNSC 44506

Show more names

ANDROSTENONELK-3Ba 2662OCCLESTERONE1,1-Ethylene-5α5-Androst-16-en-3-one5A-ANDROST-16-EN-3-ONE

NSC 80614(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-oneCHEMBL20582675-alpha-androst-2-en-17-one(3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one(5a)-Androst-2-en-17-one, 90%Androst-2-en-17-one, (5.alpha.)-17-oxo-5a-androst-2-ene

Database identifiers

CAS: 963-75-7
PubChem CID: 101928
DTXSID: DTXSID30914585
ChEMBL: CHEMBL2058267

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 20
Formal charge: 0
Complexity: 464

Physicochemical properties

Melting point: 140 · 140-145 °C(lit.)
Boiling point: 371.6 · 371.6±42.0 °C(Predicted)
Density: 1.032 · 1.032±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: 15 mg/ml,DMSO: · DMF: 15 mg/ml,DMSO: insol,Ethanol: 10 mg/ml,PBS (pH 7.2): insol
form: A solid
InChI: InChI=1/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/s3
InChIKey: ISJVDMWNISUFRJ-LPDARYMINA-N
SMILES: C[C@]12CC=CC[C@]1([H])CC[C@@]1([H])[C@]3([H])CCC(=O)[C@@]3(C)CC[C@]21[H] |&1:1,6,10,12,18,22,r|
CAS DataBase Reference: 963 · 963-75-7(CAS DataBase Reference)
FDA UNII: 8 P4E4ZL · AHC8P4E4ZL
NIST Chemistry Reference: -2 · Androst-2-en-17-one, (5«alpha»)-(963-75-7)
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.