(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid

HCID 9818495CAS 103335-55-3

Grundinformationen

Standard-SMILES
C[C@]12CCC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12
InChIKey
MJXIPHMGYJXKLJ-MLGOENBGSA-N
Summenformel
C19H29NO3
Durchschnittliche Molmasse
319,4 g/mol
Monoisotopische Masse
319,21474379

Namen und Bezeichner

Bevorzugter Name
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid
IUPAC
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
Englischer Name
3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid
Summenformel
C19H29NO3
Molmasse
319.44

Namen und Synonyme

3-Oxo-4-aza-5alpha-androstane-17beta-carboxylic acid(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno(5,4-f)quinoline-7-carboxylic acidRefChem:403146407-820-1926-719-8103335-55-33-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid4-Aza-5alpha-androstan-3-one-17beta-carboxylic acid(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acidMFCD064110203-Oxo-4-aza-5alpha-androstan-17beta-carboxylic Acid
Weitere Namen anzeigen
M3-ACIDF9 acidfinasteride iMpurityFinasteride Impurity ⅠDutasteride Impurity 3Dutasteride Acid DihydroFinasteride Intermediate M3ACIDDutasteride impurity A(C4X-16451)Dutasteride / Finasteride impurity3-Oxo-4-aza-5alpha-androstane-17bet
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-Hexadecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxylic acidMJXIPHMGYJXKLJ-MLGOENBGSA-N3-Oxo-4-aza-5a-androstan-17b-carboxylic Acid4-aza-5|A-androstan-3-one-17|A-carboxylic acidSCHEMBL950691DTXSID00431299Finasteride Dihydro Carboxylic AcidEX-A1950

Datenbank-Bezeichner

CAS
103335-55-3
PubChem CID
9818495
DTXSID
DTXSID00431299
EC Number
407-820-1、926-719-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,3
Polarare Oberfläche (TPSA)
66,4 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
1
Schwere Atome
23

Physikochemische Eigenschaften

Schmelzpunkt
308 °C · >308 °C(Solv: acetone (67-64-1))
Siedepunkt
518.2 · 518.2±50.0 °C(Predicted)
Dichte
1.145 · 1.145±0.06 g/cm3(Predicted)
Löslichkeit
DMSO (Sparingly), Methanol (Very Slightly, Heated, Soniciated)
Aggregatzustand
powder to crystal
pka
4.81 · 4.81±0.60(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H341 (16.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity];H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity];H373 (16.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28240;Status: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4033
Hazard Classes and Categories · 2 Einträge

Repr. 2 (100%)

Acute Tox. 4 (33.3%);Repr. 2 (50%);STOT RE 2 (16.7%);Aquatic Chronic 3 (33.3%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 09-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28240;Status: No longer Valid Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4033

Sicherheitsdaten

hs_code
2937.29.9050

Chemie und Industrie

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