1-(4-chlorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride

• ChemBase ID: 165737
• Molecular Formular: C19H20Cl2N2O
• Molecular Mass: 363.2809
• Monoisotopic Mass: 362.09526863
• SMILES: c1c(ccc2c1COC2(c1ccc(cc1)Cl)CCCNC)C#N.Cl
• Canonical SMILES: CNCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C19H19ClN2O.ClH/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;/h3-8,11,22H,2,9-10,13H2,1H3;1H
• InChIKey: QMEHNDJVEDFNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile hydrochloride
• Synonyms: 1-(4-Chlorophenyl)-1,3-dihydro-1-[3-(methylamino)propyl]-5-isobenzofurancarbonitrile Hydrochloride; Demethylchloro Citalopram Hydrochloride

Database IDs

• CAS Number: 64372-52-7
• PubChem SID: 162259870
• PubChem CID: 46780599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6074467
• LogD (pH = 7.4): 0.9557326
• Log P: 3.842599
• Molar Refractivity: 93.3139 cm^3
• Polarizability: 36.13373 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Powder

DETAILS

Toronto Research Chemicals - D230830

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