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

• ChemBase ID: 14677
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: c1(c([nH]cn1)C(=O)O)C(=O)Nc1ccncc1
• Canonical SMILES: O=C(c1nc[nH]c1C(=O)O)Nc1ccncc1
• InChI: InChI=1S/C10H8N4O3/c15-9(14-6-1-3-11-4-2-6)7-8(10(16)17)13-5-12-7/h1-5H,(H,12,13)(H,16,17)(H,11,14,15)
• InChIKey: STBZSRBTWYFPLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04113984
• PubChem SID: 160977984
• PubChem CID: 3153769

CALCULATED PROPERTIES

• Acid pKa: 3.3853538
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.811243
• LogD (pH = 7.4): -2.8697364
• Log P: -1.4657106
• Molar Refractivity: 59.1511 cm^3
• Polarizability: 21.325794 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