Metabolite desmethylcitalopram
- Name
- desmethylcitalopram
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 3KBX9104IR
- CAS number
- 62498-67-3
- Weight
- Average: 310.3654
Monoisotopic: 310.148141445 - Chemical Formula
- C19H19FN2O
- InChI Key
- PTJADDMMFYXMMG-UHFFFAOYSA-N
- 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
- IUPAC Name
- 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
- SMILES
- CNCCCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
- Reactions
- Citalopram desmethylcitalopram
- desmethylcitalopram didemethylcitalopram
- didemethylcitalopram Citalopram propionic aldehyde
- Citalopram propionic aldehyde Citalopram propionic acid
- didemethylcitalopram Citalopram propionic aldehyde
- desmethylcitalopram Citalopram propionic aldehyde
- Citalopram propionic aldehyde Citalopram propionic acid
- desmethylcitalopram didemethylcitalopram
- Citalopram desmethylcitalopram
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.8536972 predictedDarkChem Lite v0.1.0 [M-H]- 188.5426972 predictedDarkChem Lite v0.1.0 [M-H]- 178.99583 predictedDeepCCS 1.0 (2019) [M+H]+ 184.6599972 predictedDarkChem Lite v0.1.0 [M+H]+ 190.3846972 predictedDarkChem Lite v0.1.0 [M+H]+ 181.35384 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.2693972 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.6213972 predictedDarkChem Lite v0.1.0 [M+Na]+ 187.44698 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- Desmethylcitalopram
- Predicted Properties
Property Value Source logP 3.38 Chemaxon pKa (Strongest Basic) 11.14 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 88.73 m3·mol-1 Chemaxon Polarizability 33.49 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon