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

• ChemBase ID: 164176
• Molecular Formular: C21H23ClFNO5
• Molecular Mass: 423.8624232
• Monoisotopic Mass: 423.12487874
• SMILES: c1(ccc2c(c1)COC2(c1ccc(cc1)F)CCCN(C)C)Cl.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CCCC1(OCc2c1ccc(c2)Cl)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21ClFNO.C2H2O4/c1-22(2)11-3-10-19(15-4-7-17(21)8-5-15)18-9-6-16(20)12-14(18)13-23-19;3-1(4)2(5)6/h4-9,12H,3,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: BSTMNENXWJCPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; {3-[5-chloro-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propyl}dimethylamine
• IUPAC Traditional name: oxalic acid; {3-[5-chloro-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl}dimethylamine
• Synonyms: 5-Chloro-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl-1-isobenzofuranpropanamine Ethanedioate; 3-[(1RS)-5-Chloro-1-(4-fluorophenyl)-1,3-dihydro-N,N-dimethyl-1-isobenzofuranpropanamine Oxalate; 5-Chlorodescyano Citalopram Oxalate

Database IDs

• CAS Number: 64169-46-6
• PubChem SID: 162258311
• PubChem CID: 71314710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0770116
• LogD (pH = 7.4): 2.1574974
• Log P: 4.512253
• Molar Refractivity: 93.1034 cm^3
• Polarizability: 35.79575 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365215

Citalopram (C505000) impurity.