2-[methyl(phenyl)carbamoyl]benzoic acid

• ChemBase ID: 238384
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N(c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N(c1ccccc1)C
• InChI: InChI=1S/C15H13NO3/c1-16(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)15(18)19/h2-10H,1H3,(H,18,19)
• InChIKey: VBCNWIPFKYOODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16931-47-8
• MDL Number: MFCD00612528
• PubChem SID: 164294294
• PubChem CID: 3854465

CALCULATED PROPERTIES

• Acid pKa: 2.9038074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03738791
• LogD (pH = 7.4): -0.8981766
• Log P: 2.5867796
• Molar Refractivity: 71.9636 cm^3
• Polarizability: 27.102966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%