1-(4-Fluorphenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitril
Desmethylcitalopram
Grundinformationen
- CAS
62498-67-3- Standard-SMILES
CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21- InChIKey
PTJADDMMFYXMMG-UHFFFAOYSA-N- Summenformel
- C19H19FN2O
- Durchschnittliche Molmasse
- 310,4 g/mol
- Monoisotopische Masse
- 310,14814145
Überblick
Demethylcitalopram is a member of benzenes and an organic amino compound.
Namen und Bezeichner
- Bevorzugter Name
- Desmethylcitalopram
- IUPAC
- 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
- Lokaler Name
- 1-(4-Fluorphenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitril
- Englischer Name
- 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitrile
- Summenformel
- C19H19FN2O
- Molmasse
- 310.37
Namen und Synonyme
Desmethylcitalopram62498-67-3DemethylcitalopramMonodesmethylcitalopram3KBX9104IRDTXSID90881082LU 11-109desmethyl-escitalopramRefChem:919936DTXCID50887686263-573-8N-Desmethylcitalopram
Weitere Namen anzeigen
Lu-11-109Citalopram Impurity 28Citalopram EP Impurityrac Desmethyl CitalopramDesmethylcitalopram maleateN-Desmethylcitalopram MaleateEscitalopram oxalate impurity IEscitalopram desmethyl compound DCITALOPRAM EP IMPURITY D (DESMETHYL)
1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile1-(4-fluorophenyl)-1-(3-(methylamino)propyl)-1,3-dihydroisobenzofuran-5-carbonitrile1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrileDEMETHYL-CITALOPRAMNorcitalopramDesmethyl Citalopram1-(4-FLUOROPHENYL)-1,3-DIHYDRO-1-[3-(METHYLAMINO)PROPYL]ISOBENZOFURAN-5-CARBONITRILErac Demethyl Citalopram
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 45,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 440
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Citalopram
Human DrugsAntidepressants -> Selective serotonin reuptake inhibitor (SSRI) metabolite
Collision Cross Section
180.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]
177.14 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physikochemische Eigenschaften
- InChI
- InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3
- InChIKey
- PTJADDMMFYXMMG-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(F)C=C2)(CCCNC)C2=C(C=C(C#N)C=C2)CO1
Chemie und Industrie
Pharmakologische Informationen
Metabolism/MetabolitesDesmethylcitalopram has known human metabolites that include N,N-Didesmethylcitalopram.
Tissue LocationsKidney
Cellular LocationsExtracellular
Metabolite PathwaysCitalopram Action Pathway
Anwendungen
VerwendenA metabolite of Citalopram, an inhibitor of serotonin (5-HT) uptake, 1-(4-fluorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]isobenzofuran-5-carbonitrile can be used as an antidepressant.
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