2-{[(2-chlorophenyl)methyl]amino}benzoic acid

• ChemBase ID: 236397
• Molecular Formular: C14H12ClNO2
• Molecular Mass: 261.70358
• Monoisotopic Mass: 261.05565631
• SMILES: c1(C(=O)O)c(NCc2c(Cl)cccc2)cccc1
• Canonical SMILES: Clc1ccccc1CNc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12ClNO2/c15-12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: ASWGAADDSLXJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]amino}benzoic acid
• Synonyms: 2-{[(2-chlorophenyl)methyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD02600725
• PubChem SID: 164292307
• PubChem CID: 773657

CALCULATED PROPERTIES

• Acid pKa: 4.659764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.147698
• LogD (pH = 7.4): 1.3752277
• Log P: 4.0821247
• Molar Refractivity: 72.9254 cm^3
• Polarizability: 27.097754 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 4.521

Product Information

• Purity: 95%