2-(1H-imidazol-1-yl)pyridine-4-carboxamide

• ChemBase ID: 798481
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: n1c(cc(cc1)C(=O)N)n1cncc1
• Canonical SMILES: NC(=O)c1ccnc(c1)n1cncc1
• InChI: InChI=1S/C9H8N4O/c10-9(14)7-1-2-12-8(5-7)13-4-3-11-6-13/h1-6H,(H2,10,14)
• InChIKey: LYNNIWUJXVKMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-(imidazol-1-yl)pyridine-4-carboxamide
• Synonyms: 2-(1h-imidazol-1-yl)-4-pyridinecarboxamide

Database IDs

• CAS Number: 1001659-25-1

CALCULATED PROPERTIES

• Acid pKa: 14.139725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47897008
• LogD (pH = 7.4): -0.059949454
• Log P: -0.036164295
• Molar Refractivity: 61.2414 cm^3
• Polarizability: 18.708685 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%