3-(1H-imidazol-2-yl)pyridine

• ChemBase ID: 266409
• Molecular Formular: C8H7N3
• Molecular Mass: 145.16128
• Monoisotopic Mass: 145.06399724
• SMILES: c1(ncc[nH]1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1ncc[nH]1
• InChI: InChI=1S/C8H7N3/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-6H,(H,10,11)
• InChIKey: ZQZJULZPQACTES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)pyridine
• Synonyms: 3-(1H-imidazol-2-yl)pyridine

Database IDs

• CAS Number: 13570-00-8
• MDL Number: MFCD08458369
• PubChem SID: 164322319
• PubChem CID: 12395500

CALCULATED PROPERTIES

• Acid pKa: 12.381377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09093532
• LogD (pH = 7.4): 0.6429803
• Log P: 0.66187364
• Molar Refractivity: 51.9575 cm^3
• Polarizability: 16.520082 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%; 98%