2-[(2-carboxyphenyl)amino]-3-methoxybenzoic acid

• ChemBase ID: 163776
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: c1(cccc(c1Nc1ccccc1C(=O)O)OC)C(=O)O
• Canonical SMILES: COc1cccc(c1Nc1ccccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C15H13NO5/c1-21-12-8-4-6-10(15(19)20)13(12)16-11-7-3-2-5-9(11)14(17)18/h2-8,16H,1H3,(H,17,18)(H,19,20)
• InChIKey: DKEZEKVCLYBJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-carboxyphenyl)amino]-3-methoxybenzoic acid
• IUPAC Traditional name: 2-[(2-carboxyphenyl)amino]-3-methoxybenzoic acid
• Synonyms: 2-[(2-Carboxyphenyl)amino]-3-methoxybenzoic Acid

Database IDs

• CAS Number: 88377-32-6
• PubChem SID: 162257911
• PubChem CID: 29938625

CALCULATED PROPERTIES

• Acid pKa: 3.330497
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17378493
• LogD (pH = 7.4): -2.7722878
• Log P: 3.870666
• Molar Refractivity: 75.5198 cm^3
• Polarizability: 28.286388 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid