4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 90870
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1cn(c2ccnc(c2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1nccc(c1)n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-5-7(1-2-11-8)12-4-3-10-6-12/h1-6H,(H,13,14)
• InChIKey: GFUFIDWOYDZIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)pyridine-2-carboxylic acid
• Synonyms: 1-(2-Carboxypyridin-4-yl)-1H-imidazole; 4-(1H-Imidazol-1-yl)pyridine-2-carboxylic acid 97%; 4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid

Database IDs

• CAS Number: 914637-20-2; 914637-20-0
• MDL Number: MFCD08056301
• PubChem SID: 162077579
• PubChem CID: 26967237

CALCULATED PROPERTIES

• Acid pKa: 0.9500647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8428245
• LogD (pH = 7.4): -2.256337
• Log P: -2.2986183
• Molar Refractivity: 58.7337 cm^3
• Polarizability: 18.868837 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Partition Coefficient: 0.129
• Hydrophobicity(logP): 1.0

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%