2-(pyridine-4-amido)benzoic acid

• ChemBase ID: 118754
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(NC(=O)c2ccncc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccncc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(9-5-7-14-8-6-9)15-11-4-2-1-3-10(11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: CMJFMGCZYUEILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-4-amido)benzoic acid
• IUPAC Traditional name: 2-(pyridine-4-amido)benzoic acid
• Synonyms: 2-(Isonicotinoylamino)benzoic acid

Database IDs

• MDL Number: MFCD00680267
• PubChem SID: 162098733
• PubChem CID: 15557557

CALCULATED PROPERTIES

• Acid pKa: 3.574151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21396181
• LogD (pH = 7.4): -1.2039093
• Log P: 1.9813303
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.38836 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.302

Product Information

• Purity: 95+%