N-(2,6-dichloropyridin-3-yl)-1H-imidazole-5-carboxamide

• ChemBase ID: 806400
• Molecular Formular: C9H6Cl2N4O
• Molecular Mass: 257.07614
• Monoisotopic Mass: 255.99186619
• SMILES: [nH]1cncc1C(=O)Nc1c(nc(cc1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)ccc1NC(=O)c1cnc[nH]1
• InChI: InChI=1S/C9H6Cl2N4O/c10-7-2-1-5(8(11)15-7)14-9(16)6-3-12-4-13-6/h1-4H,(H,12,13)(H,14,16)
• InChIKey: JCDBGNCVBWGYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridin-3-yl)-1H-imidazole-5-carboxamide
• IUPAC Traditional name: N-(2,6-dichloropyridin-3-yl)-3H-imidazole-4-carboxamide
• Synonyms: N-(2,6-DICHLOROPYRIDIN-3-YL)-1H-IMIDAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 240815-51-4

CALCULATED PROPERTIES

• Acid pKa: 8.994645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2010081
• LogD (pH = 7.4): 1.286162
• Log P: 1.297433
• Molar Refractivity: 63.9991 cm^3
• Polarizability: 22.889091 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%