6-acetamidopyridine-3-carboxylic acid

• ChemBase ID: 31364
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(C(=O)O)cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-7-3-2-6(4-9-7)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: RXSLHYTZMIUANX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetamidopyridine-3-carboxylic acid
• IUPAC Traditional name: 6-acetamidopyridine-3-carboxylic acid
• Synonyms: 6-Acetylamino-nicotinic acid; 6-(Acetylamino)nicotinic acid 95%; 2-ACETAMIDO-5-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 21550-48-1
• MDL Number: MFCD00129118
• PubChem SID: 160994671
• PubChem CID: 419744

CALCULATED PROPERTIES

• Acid pKa: 3.8091245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5130118
• LogD (pH = 7.4): -3.0422668
• Log P: 0.06978738
• Molar Refractivity: 46.3338 cm^3
• Polarizability: 16.73547 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-278°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%