2-(pyridine-3-amido)benzoic acid

• ChemBase ID: 12715
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1cncc(c1)C(=O)Nc1c(cccc1)C(=O)O
• Canonical SMILES: O=C(c1cccnc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(9-4-3-7-14-8-9)15-11-6-2-1-5-10(11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: JYBNOUMWGUMFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-3-amido)benzoic acid
• IUPAC Traditional name: 2-(pyridine-3-amido)benzoic acid
• Synonyms: 2-[(Pyridine-3-carbonyl)-amino]-benzoic acid

Database IDs

• CAS Number: 6188-02-9
• MDL Number: MFCD00439156
• PubChem SID: 160976022
• PubChem CID: 201533

CALCULATED PROPERTIES

• Acid pKa: 3.8311236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23137638
• LogD (pH = 7.4): -1.196803
• Log P: 1.4899391
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.388384 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds