2-benzamidobenzoic acid

• ChemBase ID: 58398
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1cccc(c1C(=O)O)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChIKey: WXVLIIDDWFGYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzamidobenzoic acid
• IUPAC Traditional name: N-benzoylanthranilic acid
• Synonyms: 2-benzamidobenzoic acid; 2-(Benzoylamino)benzoic acid; DianthraMid B

Database IDs

• CAS Number: 579-93-1
• MDL Number: MFCD00444173
• PubChem SID: 162063161
• PubChem CID: 68482

CALCULATED PROPERTIES

• Acid pKa: 3.551398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4305034
• LogD (pH = 7.4): 0.013324183
• Log P: 3.3727136
• Molar Refractivity: 68.8477 cm^3
• Polarizability: 25.263697 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%