5-carbamoylpyridine-2-carboxylic acid

• ChemBase ID: 265175
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1(C(=O)N)cnc(C(=O)O)cc1
• Canonical SMILES: NC(=O)c1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H6N2O3/c8-6(10)4-1-2-5(7(11)12)9-3-4/h1-3H,(H2,8,10)(H,11,12)
• InChIKey: KGBSMDOELQXOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamoylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-carbamoylpyridine-2-carboxylic acid
• Synonyms: 5-carbamoylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD04111156
• PubChem SID: 164321085
• PubChem CID: 2726657

CALCULATED PROPERTIES

• Acid pKa: 0.73427564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2923958
• LogD (pH = 7.4): -3.705828
• Log P: -0.3503531
• Molar Refractivity: 39.8637 cm^3
• Polarizability: 14.734864 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.101

Product Information

• Purity: 95%