N-(2-chloropyridin-3-yl)-1H-imidazole-5-carboxamide

• ChemBase ID: 806399
• Molecular Formular: C9H7ClN4O
• Molecular Mass: 222.63108
• Monoisotopic Mass: 222.03083854
• SMILES: [nH]1cncc1C(=O)Nc1c(nccc1)Cl
• Canonical SMILES: Clc1ncccc1NC(=O)c1cnc[nH]1
• InChI: InChI=1S/C9H7ClN4O/c10-8-6(2-1-3-12-8)14-9(15)7-4-11-5-13-7/h1-5H,(H,11,13)(H,14,15)
• InChIKey: WIPLTQIEUPUYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-3H-imidazole-4-carboxamide
• Synonyms: N-(2-CHLOROPYRIDIN-3-YL)-1H-IMIDAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 240815-48-9

CALCULATED PROPERTIES

• Acid pKa: 8.994668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37678584
• LogD (pH = 7.4): 0.46194333
• Log P: 0.47321114
• Molar Refractivity: 58.133 cm^3
• Polarizability: 20.880611 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%