6-acetamidopyridine-2-carboxylic acid

• ChemBase ID: 75570
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1c(cccc1NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)9-7-4-2-3-6(10-7)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: LOMWKYHCHCZVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetamidopyridine-2-carboxylic acid
• IUPAC Traditional name: 6-acetamidopyridine-2-carboxylic acid
• Synonyms: 6-Acetamidopicolinic acid; 6-(Acetylamino)pyridine-2-carboxylic acid; 6-Acetamidopyridine-2-carboxylic acid 98%; 6-AcetaMidopicolinic acid; 6-(acetylamino)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 26893-72-1
• MDL Number: MFCD00233707
• PubChem SID: 162040488
• PubChem CID: 824640

CALCULATED PROPERTIES

• Acid pKa: 0.85810924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2870812
• LogD (pH = 7.4): -2.70837
• Log P: -0.2509897
• Molar Refractivity: 45.9618 cm^3
• Polarizability: 16.741232 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.102

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%