3-acetamidopyridine-4-carboxylic acid

• ChemBase ID: 41362
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(c(NC(=O)C)cncc1)C(=O)O
• Canonical SMILES: CC(=O)Nc1cnccc1C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-7-4-9-3-2-6(7)8(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: LFRUMUISPVSUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidopyridine-4-carboxylic acid
• IUPAC Traditional name: 3-acetamidopyridine-4-carboxylic acid
• Synonyms: 3-(Acetylamino)isonicotinic acid

Database IDs

• CAS Number: 215103-12-1
• MDL Number: MFCD00598516
• PubChem SID: 162046125
• PubChem CID: 21201505

CALCULATED PROPERTIES

• Acid pKa: 3.8314135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3940758
• LogD (pH = 7.4): -2.9578328
• Log P: 0.1934322
• Molar Refractivity: 46.0203 cm^3
• Polarizability: 16.734844 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283 °C; 281-283°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%