3-(pyridine-3-amido)benzoic acid

• ChemBase ID: 123584
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: C(=O)(c1cnccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(10-4-2-6-14-8-10)15-11-5-1-3-9(7-11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: ZPXHGRCNSBEEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridine-3-amido)benzoic acid
• IUPAC Traditional name: 3-(pyridine-3-amido)benzoic acid
• Synonyms: 3-(nicotinamido)benzoic acid; 3-[(pyridin-3-ylcarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00434436
• PubChem SID: 162217937
• PubChem CID: 1132617

CALCULATED PROPERTIES

• Acid pKa: 4.0610833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07671264
• LogD (pH = 7.4): -1.6935432
• Log P: 1.0643296
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.386606 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%