3-methyl-2-[(phenylcarbamoyl)amino]benzoic acid

• ChemBase ID: 252954
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c(NC(=O)Nc2ccccc2)c(ccc1)C)C(=O)O
• Canonical SMILES: O=C(Nc1c(C)cccc1C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C15H14N2O3/c1-10-6-5-9-12(14(18)19)13(10)17-15(20)16-11-7-3-2-4-8-11/h2-9H,1H3,(H,18,19)(H2,16,17,20)
• InChIKey: YHIGKSGKHMXNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[(phenylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 3-methyl-2-[(phenylcarbamoyl)amino]benzoic acid
• Synonyms: 2-[(anilinocarbonyl)amino]-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD09040379
• PubChem SID: 164308864
• PubChem CID: 16227528

CALCULATED PROPERTIES

• Acid pKa: 3.5346694
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9813393
• LogD (pH = 7.4): 0.57489294
• Log P: 3.9396594
• Molar Refractivity: 78.3502 cm^3
• Polarizability: 28.182428 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.668

Product Information

• Purity: 95%