oxalic acid; {3-[(1S)-5-(4-fluorobenzoyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}dimethylamine

• ChemBase ID: 164803
• Molecular Formular: C28H27F2NO6
• Molecular Mass: 511.5138864
• Monoisotopic Mass: 511.18064403
• SMILES: c1(ccc2c(c1)CO[C@]2(c1ccc(cc1)F)CCCN(C)C)C(=O)c1ccc(cc1)F.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CCC[C@]1(OCc2c1ccc(c2)C(=O)c1ccc(cc1)F)c1ccc(cc1)F)C
• InChI: InChI=1S/C26H25F2NO2.C2H2O4/c1-29(2)15-3-14-26(21-7-11-23(28)12-8-21)24-13-6-19(16-20(24)17-31-26)25(30)18-4-9-22(27)10-5-18;3-1(4)2(5)6/h4-13,16H,3,14-15,17H2,1-2H3;(H,3,4)(H,5,6)/t26-;/m0./s1
• InChIKey: UMVZKOPIGYWDNL-SNYZSRNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; {3-[(1S)-5-(4-fluorobenzoyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}dimethylamine
• IUPAC Traditional name: oxalic acid; {3-[(1S)-5-(4-fluorobenzoyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl}dimethylamine
• Synonyms: (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-yl]-(4-fluorophenyl)methanone Oxalate; Escitalopram E Oxalate Impurity; [(1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofuranyl](4-fluorophenyl)methanone Ethanedioate; (S)-Citalopram Fluorophenylmethanone Oxalate Impurity

Database IDs

• CAS Number: 1217846-85-9
• PubChem SID: 162258937
• PubChem CID: 57369120

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2700024
• LogD (pH = 7.4): 3.8229842
• Log P: 5.510263
• Molar Refractivity: 119.0905 cm^3
• Polarizability: 45.2304 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C505020

Citalopram impurity.