2-[(4-methylphenyl)amino]benzoic acid

• ChemBase ID: 252089
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(c(Nc2ccc(cc2)C)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO2/c1-10-6-8-11(9-7-10)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: DEFSEYPSVLNHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]benzoic acid
• Synonyms: 2-[(4-methylphenyl)amino]benzoic acid

Database IDs

• CAS Number: 16524-23-5
• MDL Number: MFCD01675194
• PubChem SID: 164307999
• PubChem CID: 152155

CALCULATED PROPERTIES

• Acid pKa: 3.8914356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.269723
• LogD (pH = 7.4): 1.6659211
• Log P: 4.884176
• Molar Refractivity: 66.8416 cm^3
• Polarizability: 25.146776 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.838

Product Information

• Purity: 95%