3-[methyl(phenyl)carbamoyl]benzoic acid

• ChemBase ID: 270783
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(N(c1ccccc1)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(N(c1ccccc1)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H13NO3/c1-16(13-8-3-2-4-9-13)14(17)11-6-5-7-12(10-11)15(18)19/h2-10H,1H3,(H,18,19)
• InChIKey: WATFUQPNPJTGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(phenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 3-[methyl(phenyl)carbamoyl]benzoic acid
• Synonyms: 3-[methyl(phenyl)carbamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12669522
• PubChem SID: 164326693
• PubChem CID: 43452687

CALCULATED PROPERTIES

• Acid pKa: 3.8772533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95915234
• LogD (pH = 7.4): -0.6384149
• Log P: 2.5867796
• Molar Refractivity: 71.9636 cm^3
• Polarizability: 27.100012 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%