3-(1H-imidazol-1-yl)-4-methylpyridine

• ChemBase ID: 234953
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(c2c(ccnc2)C)cncc1
• Canonical SMILES: Cc1ccncc1n1cncc1
• InChI: InChI=1S/C9H9N3/c1-8-2-3-10-6-9(8)12-5-4-11-7-12/h2-7H,1H3
• InChIKey: XQQGFPQIGHUHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-4-methylpyridine
• IUPAC Traditional name: 3-(imidazol-1-yl)-4-methylpyridine
• Synonyms: 3-(1H-imidazol-1-yl)-4-methylpyridine

Database IDs

• MDL Number: MFCD22056346
• PubChem SID: 164290863
• PubChem CID: 71755399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7412824
• LogD (pH = 7.4): 0.3625018
• Log P: 0.4162
• Molar Refractivity: 56.8907 cm^3
• Polarizability: 18.290785 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.202

Product Information

• Purity: 95%