4-{[(2-methylphenyl)methyl]amino}benzoic acid hydrochloride

• ChemBase ID: 257556
• Molecular Formular: C15H16ClNO2
• Molecular Mass: 277.74604
• Monoisotopic Mass: 277.08695644
• SMILES: C(=O)(c1ccc(NCc2c(C)cccc2)cc1)O.Cl
• Canonical SMILES: Cc1ccccc1CNc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C15H15NO2.ClH/c1-11-4-2-3-5-13(11)10-16-14-8-6-12(7-9-14)15(17)18;/h2-9,16H,10H2,1H3,(H,17,18);1H
• InChIKey: ZKHHEXPUUUUMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-methylphenyl)methyl]amino}benzoic acid hydrochloride
• IUPAC Traditional name: 4-{[(2-methylphenyl)methyl]amino}benzoic acid hydrochloride
• Synonyms: 4-[(2-methylbenzyl)amino]benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505490
• PubChem SID: 164313466
• PubChem CID: 42933721

CALCULATED PROPERTIES

• Log P: 3.3415015
• Molar Refractivity: 73.1618 cm^3
• Polarizability: 26.988604 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.7344375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4958324
• LogD (pH = 7.4): 0.72009575

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%