2-(3-methoxybenzamido)benzoic acid

• ChemBase ID: 60508
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(NC(=O)c2cc(OC)ccc2)cccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-20-11-6-4-5-10(9-11)14(17)16-13-8-3-2-7-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: SQXARJDEAYVCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00640950
• PubChem SID: 162026249
• PubChem CID: 16489186

CALCULATED PROPERTIES

• Acid pKa: 3.5513802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2728153
• LogD (pH = 7.4): -0.14436206
• Log P: 3.2150424
• Molar Refractivity: 75.3109 cm^3
• Polarizability: 27.79643 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false