4-(pyridine-2-amido)benzoic acid

• ChemBase ID: 258478
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)c1ncccc1
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(11-3-1-2-8-14-11)15-10-6-4-9(5-7-10)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: DJJBTHUGYMDMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridine-2-amido)benzoic acid
• IUPAC Traditional name: 4-(pyridine-2-amido)benzoic acid
• Synonyms: 4-[(pyridin-2-ylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01465213
• PubChem SID: 164314388
• PubChem CID: 16770258

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.150492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52515024
• LogD (pH = 7.4): -1.1757338
• Log P: 1.8908914
• Molar Refractivity: 66.3188 cm^3
• Polarizability: 24.39169 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%