3-(pyridine-4-amido)benzoic acid

• ChemBase ID: 254768
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-12(9-4-6-14-7-5-9)15-11-3-1-2-10(8-11)13(17)18/h1-8H,(H,15,16)(H,17,18)
• InChIKey: MCLRAQYEHWJHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridine-4-amido)benzoic acid
• IUPAC Traditional name: 3-(pyridine-4-amido)benzoic acid
• Synonyms: 3-(isonicotinoylamino)benzoic acid

Database IDs

• MDL Number: MFCD03013021
• PubChem SID: 164310678
• PubChem CID: 4135656

CALCULATED PROPERTIES

• Acid pKa: 3.9285161
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08242337
• LogD (pH = 7.4): -1.6985545
• Log P: 1.3882269
• Molar Refractivity: 66.6908 cm^3
• Polarizability: 24.386585 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%