4-acetamidopyridine-2-carboxylic acid

• ChemBase ID: 291025
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: O=C(O)c1nccc(NC(=O)C)c1
• Canonical SMILES: CC(=O)Nc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-6-2-3-9-7(4-6)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: JWWWOLMWKMKSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidopyridine-2-carboxylic acid
• IUPAC Traditional name: 4-acetamidopyridine-2-carboxylic acid
• Synonyms: 4-Acetamidopicolinic acid; 4-ACETAMIDOPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 84487-16-1
• PubChem SID: 180676556
• PubChem CID: 13040383

CALCULATED PROPERTIES

• Acid pKa: 0.91437596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6769694
• LogD (pH = 7.4): -2.767271
• Log P: -1.595957
• Molar Refractivity: 45.6483 cm^3
• Polarizability: 16.737333 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%