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

• ChemBase ID: 90879
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2nccc(c2)C(=O)O)cncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-2-11-8(5-7)12-4-3-10-6-12/h1-6H,(H,13,14)
• InChIKey: XVLXZHOMEIHQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 914637-28-8
• MDL Number: MFCD08235205
• PubChem SID: 162077588
• PubChem CID: 26967253

CALCULATED PROPERTIES

• Acid pKa: 3.5997112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1204807
• LogD (pH = 7.4): -2.1868804
• Log P: -1.0632474
• Molar Refractivity: 59.4192 cm^3
• Polarizability: 18.224834 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.8

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%