5-α-Androstan-3,17-dion

ANDROSTANEDIONE · Androstane-3,17-dione · 5ALPHA-ANDROSTANE-3,17-DIONE · NSC 9897 · NSC 60796 · ANDROSTANDIONE · 5A-ANDROSTANEDIONE · 5α-Androstanedione

https://huagongshe.com/de/chemical/222865

Molekülstruktur von 5-α-Androstan-3,17-dion

Identifikatoren & physikalische Daten

CAS No.	846-46-8
Summenformel	C19H28O2
Durchschnittliche Molmasse	288,4 g/mol
Monoisotopische Masse	288,20893014 g/mol
SMILES	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey	RAJWOBJTTGJROA-WZNAKSSCSA-N
PubChem CID	222865
ChEMBL	CHEMBL1230438
ChEBI	CHEBI:15994
EC No.	212-685-5
DTXSID	DTXSID80233576
Lokaler Name	5-α-Androstan-3,17-dion

Chemische & physikalische Eigenschaften

XLogP	3,6
Polarare Oberfläche (TPSA)	34,1
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	0
Schwere Atome	21
Formalladung	0
Komplexität	496
Arzneimittel	DEA Schedule III Controlled Substance -> Anabolic steroidsPharmaceuticals -> Listed in ZINC15
Lipide	Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202]
SpringerMaterials Properties	Chemical shift
LogP (Verteilungskoeffizient)	3.6
Endocrine Disruptors	Potential endocrine disrupting compound
Schmelzpunkt	133.5 - 134.0 °C142°C
Physical Description	Solid
Collision Cross Section	174.32 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]168.98 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Siedepunkt	390.65°C (rough estimate)
Dichte	0.9882 (rough estimate)
Brechungsindex	1.5510 (estimate)
Flammpunkt	93 °C
Löslichkeit	Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)63.46mg/L(25 ºC)
Aggregatzustand	Solid
Farbe	White to Off-White
CAS Datenbank	846-46-8(CAS DataBase Reference)
NIST chemische Informationen	Androstane-3,17-dione, (5«alpha»)-(846-46-8)

Sicherheit & Vorschriften

Regulatorische Informationen	DEA schedule III controlled substance
Wassergefährdungsklasse (WGK)	3
Zollcode	29144000
DEA Controlled Substances	CSCN: 4000CSA SCH: Schedule IIINARC: No

Anwendungen & Verwendung

Verwenden

5α-Androstanedione is a metabolite of Androstendione (A637550). 5α-Androstanedione is an important intermediate in the conversion of Androstenedione to Androstanolone (A637540).