4-[(pyridin-2-yl)carbamoyl]-1H-imidazole-5-carboxylic acid

• ChemBase ID: 11064
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: c1([nH]cnc1C(=O)Nc1ccccn1)C(=O)O
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccccn1
• InChI: InChI=1S/C10H8N4O3/c15-9(14-6-3-1-2-4-11-6)7-8(10(16)17)13-5-12-7/h1-5H,(H,12,13)(H,16,17)(H,11,14,15)
• InChIKey: CXVUEKICGYNMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-2-yl)carbamoyl]-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-[(pyridin-2-yl)carbamoyl]-3H-imidazole-4-carboxylic acid
• Synonyms: 5-(Pyridin-2-ylcarbamoyl)-3H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 436088-75-4
• MDL Number: MFCD01366409
• PubChem SID: 160974371
• PubChem CID: 564988

CALCULATED PROPERTIES

• Acid pKa: 3.4703963
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8336492
• LogD (pH = 7.4): -2.8907626
• Log P: -0.07174601
• Molar Refractivity: 59.4646 cm^3
• Polarizability: 21.329674 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false