1-(3-aminopropyl)-1-(4-chlorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

• ChemBase ID: 167196
• Molecular Formular: C18H18Cl2N2O
• Molecular Mass: 349.25432
• Monoisotopic Mass: 348.07961857
• SMILES: c1(ccc2c(c1)COC2(c1ccc(cc1)Cl)CCCN)C#N.Cl
• Canonical SMILES: NCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C18H17ClN2O.ClH/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18;/h2-7,10H,1,8-9,12,20H2;1H
• InChIKey: DZFDLEUWLPNXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-1-(4-chlorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)-1-(4-chlorophenyl)-3H-2-benzofuran-5-carbonitrile hydrochloride
• Synonyms: 1-(3-Aminopropyl)-1-(4-chlorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile Hydrochloride; Didemethyl Chloro Citalopram Hydrochloride

Database IDs

• CAS Number: 887354-48-5
• PubChem SID: 162261329
• PubChem CID: 46781258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38611236
• LogD (pH = 7.4): 0.80826956
• Log P: 3.4100187
• Molar Refractivity: 88.5393 cm^3
• Polarizability: 34.29081 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Powder

DETAILS

Toronto Research Chemicals - D439450

An internal standard of Citalopram, an inhibitor of serotonin (5-HT) uptake.