6-carbamoylpyridine-2-carboxylic acid

• ChemBase ID: 249220
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: n1c(C(=O)N)cccc1C(=O)O
• Canonical SMILES: NC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C7H6N2O3/c8-6(10)4-2-1-3-5(9-4)7(11)12/h1-3H,(H2,8,10)(H,11,12)
• InChIKey: MUTVEWJASOPKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-carbamoylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-carbamoylpyridine-2-carboxylic acid
• Synonyms: 6-carbamoylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12022370
• PubChem SID: 164305130
• PubChem CID: 18676698

CALCULATED PROPERTIES

• Acid pKa: 3.589602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.873792
• LogD (pH = 7.4): -3.3125117
• Log P: 0.035497244
• Molar Refractivity: 39.4917 cm^3
• Polarizability: 14.738775 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): 0.251

Product Information

• Purity: 95%