3-(1H-imidazol-1-yl)-5-methylpyridine

• ChemBase ID: 286639
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(cncc1)c1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)n1cncc1
• InChI: InChI=1S/C9H9N3/c1-8-4-9(6-11-5-8)12-3-2-10-7-12/h2-7H,1H3
• InChIKey: PGXFQQDQBSVFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-5-methylpyridine
• IUPAC Traditional name: 3-(imidazol-1-yl)-5-methylpyridine
• Synonyms: 3-(1H-imidazol-1-yl)-5-methylpyridine

Database IDs

• MDL Number: MFCD22196698
• PubChem SID: 180672170
• PubChem CID: 73994909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6038146
• LogD (pH = 7.4): 0.3698684
• Log P: 0.4162
• Molar Refractivity: 56.8907 cm^3
• Polarizability: 18.292725 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.202

Product Information

• Purity: 95%