5-acetamidopyridine-3-carboxylic acid

• ChemBase ID: 92738
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1cc(cc(c1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cncc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-7-2-6(8(12)13)3-9-4-7/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: KMRQIJRSLWWZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamidopyridine-3-carboxylic acid
• IUPAC Traditional name: 5-acetamidopyridine-3-carboxylic acid
• Synonyms: 5-ACETAMIDONICOTINIC ACID; 5-Acetamidopyridine-3-carboxylic acid; 5-Acetamidonicotinic acid 98%

Database IDs

• CAS Number: 82817-65-0
• MDL Number: MFCD04115723
• PubChem SID: 162079436
• PubChem CID: 354633

CALCULATED PROPERTIES

• Acid pKa: 3.8411741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1386757
• LogD (pH = 7.4): -3.6497486
• Log P: -0.605558
• Molar Refractivity: 46.0203 cm^3
• Polarizability: 16.733309 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292-294°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%