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
Weitere Namen anzeigen
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
- Formalladung
- 0
- Komplexität
- 547
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)
- Farbe
- White to Light yellow
- Wasserlöslichkeit
- 3.61 mg/L · 3.61mg/L
- InChIKey
- MJXIPHMGYJXKLJ-MLGOENBGSA-N
- SMILES
- N1[C@@]2([H])[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@]([H])([C@]3([H])CC2)CC[C@@H]4C(O)=O)CCC1=O
- LogP
- 1.92 · 1.92
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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
Hazard Classes and Categories
Repr. 2 (100%)
Acute Tox. 4 (33.3%);Repr. 2 (50%);STOT RE 2 (16.7%);Aquatic Chronic 3 (33.3%)
Regulatorische Informationen
Sicherheitsdaten
- hs_code
- 2937.29.9050
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