4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride

• ChemBase ID: 262270
• Molecular Formular: C11H15Cl2NO2
• Molecular Mass: 264.1483
• Monoisotopic Mass: 263.04798409
• SMILES: C(=O)(O)CCCNCc1ccc(Cl)cc1.Cl
• Canonical SMILES: OC(=O)CCCNCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c12-10-5-3-9(4-6-10)8-13-7-1-2-11(14)15;/h3-6,13H,1-2,7-8H2,(H,14,15);1H
• InChIKey: FHQVURHGELGJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride
• Synonyms: 4-{[(4-chlorophenyl)methyl]amino}butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12913113
• PubChem SID: 164318180
• PubChem CID: 45792014

CALCULATED PROPERTIES

• Acid pKa: 4.1303253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34696418
• LogD (pH = 7.4): -0.333545
• Log P: -0.3329784
• Molar Refractivity: 59.6498 cm^3
• Polarizability: 23.446955 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.146

Product Information

• Purity: 95%