2-(4-methoxybenzamido)benzoic acid

• ChemBase ID: 233763
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: c1(c(NC(=O)c2ccc(cc2)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H13NO4/c1-20-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
• InChIKey: FWDOQXWBHGKWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxybenzamido)benzoic acid
• IUPAC Traditional name: 2-(4-methoxybenzamido)benzoic acid
• Synonyms: 2-[(4-methoxybenzoyl)amino]benzoic acid

Database IDs

• CAS Number: 34425-86-0
• MDL Number: MFCD00522705
• PubChem SID: 164289673
• PubChem CID: 721421

CALCULATED PROPERTIES

• Acid pKa: 3.5513997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.272834
• LogD (pH = 7.4): -0.14435089
• Log P: 3.2150424
• Molar Refractivity: 75.3109 cm^3
• Polarizability: 27.795866 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%