(1S)-1-[3-(dimethylamino)propyl]-1-phenyl-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid

• ChemBase ID: 166289
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1c(ccc2c1CO[C@]2(c1ccccc1)CCCN(C)C)C#N.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.N#Cc1ccc2c(c1)CO[C@@]2(CCCN(C)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O.C2H2O4/c1-22(2)12-6-11-20(18-7-4-3-5-8-18)19-10-9-16(14-21)13-17(19)15-23-20;3-1(4)2(5)6/h3-5,7-10,13H,6,11-12,15H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
• InChIKey: MCSDUGFBIQIOCC-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[3-(dimethylamino)propyl]-1-phenyl-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid
• IUPAC Traditional name: (1S)-1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile; oxalic acid
• Synonyms: (1S)-1-[3-(Dimethylamino)propyl]-1,3-dihydro-1-phenyl-5-isobenzofurancarbonitrile Ethanedioate; (S)-Desfluoro Citalopram Oxalate

Database IDs

• PubChem SID: 162260422
• PubChem CID: 71315670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18636115
• LogD (pH = 7.4): 1.266847
• Log P: 3.6216023
• Molar Refractivity: 93.8038 cm^3
• Polarizability: 36.148808 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290010

An impurity of (S)-Citalopram C505010.