2-(1H-imidazol-1-ylmethyl)pyridine

• ChemBase ID: 285658
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1cn(cc1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)Cn1cncc1
• InChI: InChI=1S/C9H9N3/c1-2-4-11-9(3-1)7-12-6-5-10-8-12/h1-6,8H,7H2
• InChIKey: GGWVGNGJDGJFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18889414
• PubChem SID: 180671189
• PubChem CID: 327665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.039597638
• LogD (pH = 7.4): 0.6031542
• Log P: 0.66672444
• Molar Refractivity: 45.843 cm^3
• Polarizability: 17.597393 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%