1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid

• ChemBase ID: 312944
• Molecular Formular: C22H23FN2O5
• Molecular Mass: 414.4268232
• Monoisotopic Mass: 414.15910007
• SMILES: c12ccc(cc1COC2(CCCN(C)C)c1ccc(cc1)F)C#N.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: KTGRHKOEFSJQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile; oxalic acid
• IUPAC Traditional name: oxalic acid; recital
• Synonyms: S-(+)-Citalopram Oxalate; Escitalopram Oxalate

Database IDs

• CAS Number: 219861-08-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3290631
• LogD (pH = 7.4): 1.409549
• Log P: 3.7643042
• Molar Refractivity: 94.0202 cm^3
• Polarizability: 35.7618 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Oxalate