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

• ChemBase ID: 164154
• Molecular Formular: C20H22BrClN2O
• Molecular Mass: 421.75848
• Monoisotopic Mass: 420.06040301
• SMILES: c1(ccc2c(c1)COC2(c1ccc(cc1)Cl)CCCN(C)C)C#N.Br
• Canonical SMILES: N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)Cl.Br
• InChI: InChI=1S/C20H21ClN2O.BrH/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;/h4-9,12H,3,10-11,14H2,1-2H3;1H
• InChIKey: UPXZASLAWCVOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide
• IUPAC Traditional name: 1-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile hydrobromide
• Synonyms: 1-(4-Chlorophenyl)-1-[3-(dimethylamino)propyl)-1,3-dihydro-5-isobenzofuran-5-carbonitrile, Hydrobromide; Chlorocitalopram, Hydrobromide

Database IDs

• CAS Number: 64169-58-0
• PubChem SID: 162258289
• PubChem CID: 12371059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7904058
• LogD (pH = 7.4): 1.8708917
• Log P: 4.225647
• Molar Refractivity: 98.6086 cm^3
• Polarizability: 37.97702 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol; Water
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 87-89°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C365090

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