(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine
Grundinformationen
- CAS
105813-14-7- Standard-SMILES
Fc1ccc([C@@H]2CCN(Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1- InChIKey
AGTKMLMRHVWXHN-URXFXBBRSA-N- Summenformel
- C26H26FNO3
- Durchschnittliche Molmasse
- 419,5 g/mol
- Monoisotopische Masse
- 419,18967185
Namen und Bezeichner
- Bevorzugter Name
- (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine
- IUPAC
- (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine
- Englischer Name
- trans N-Benzyl Paroxetine
- Summenformel
- C26H26FNO3
- Molmasse
- 419.49
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
105813-14-7- PubChem CID
- 9953865
- DTXSID
DTXSID401123259- UNII
- MLV7RU9XDD
- EC Number
- 929-011-7
- Nikkaji
- J2.113.869J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,5
- Polarare Oberfläche (TPSA)
- 30,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 549
Physikochemische Eigenschaften
- storage temp.
- Refrigerator
- Löslichkeit
- Ethyl Acetate (Slightly), Methanol (Slightly)
- BRN
- 9809201 · 9809201
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/t21-,24-/m0/s1
- InChIKey
- AGTKMLMRHVWXHN-URXFXBBRSA-N
- SMILES
- c1ccccc1.Fc2ccc(cc2)[C@@H]3CCN(C[C@H]3COc4ccc5OCOc5c4)Cc6ccccc6
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 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
Regulatorische Informationen
Chemie und Industrie
Anwendungen
VerwendenParoxetine intermediate
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