4-benzamidobenzoic acid

• ChemBase ID: 38085
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChIKey: UZKKMWJMAJGMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzamidobenzoic acid
• IUPAC Traditional name: 4-benzamidobenzoic acid
• Synonyms: 4-(Benzoylamino)benzoic acid

Database IDs

• MDL Number: MFCD00451153
• PubChem SID: 161001392
• PubChem CID: 252597

CALCULATED PROPERTIES

• Acid pKa: 4.1537576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.36017
• LogD (pH = 7.4): -0.34167203
• Log P: 2.7227135
• Molar Refractivity: 68.8477 cm^3
• Polarizability: 25.261778 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 2.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%