2-(phenylcarbamoyl)benzoic acid

• ChemBase ID: 113279
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C14H11NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChIKey: DSUPUOGOCIFZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylcarbamoyl)benzoic acid
• IUPAC Traditional name: N-phenylphthalamic acid
• Synonyms: N-Phenyl-phthalamic acid

Database IDs

• CAS Number: 4727-29-1
• MDL Number: MFCD00029939
• PubChem SID: 162097926
• PubChem CID: 78458

CALCULATED PROPERTIES

• Acid pKa: 2.9102998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17912437
• LogD (pH = 7.4): -0.7616141
• Log P: 2.7227135
• Molar Refractivity: 68.8477 cm^3
• Polarizability: 25.264927 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.534

Product Information

• Purity: 95+%