2-(3-methylbenzamido)benzoic acid

• ChemBase ID: 233537
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(c(NC(=O)c2cc(ccc2)C)cccc1)C(=O)O
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO3/c1-10-5-4-6-11(9-10)14(17)16-13-8-3-2-7-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: KGPDYIRCCGMCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbenzamido)benzoic acid
• IUPAC Traditional name: 2-(3-methylbenzamido)benzoic acid
• Synonyms: 2-[(3-methylbenzoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00433469
• PubChem SID: 164289447
• PubChem CID: 689157

CALCULATED PROPERTIES

• Acid pKa: 3.5513961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9439231
• LogD (pH = 7.4): 0.5267387
• Log P: 3.8861349
• Molar Refractivity: 73.8889 cm^3
• Polarizability: 27.026321 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 3.816

Product Information

• Purity: 95%