4-chloro-2-(1-methyl-1H-imidazol-2-yl)pyridine

• ChemBase ID: 241113
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1(n(ccn1)C)c1cc(ccn1)Cl
• Canonical SMILES: Clc1ccnc(c1)c1nccn1C
• InChI: InChI=1S/C9H8ClN3/c1-13-5-4-12-9(13)8-6-7(10)2-3-11-8/h2-6H,1H3
• InChIKey: BQXMQDPWFYARFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1-methyl-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 4-chloro-2-(1-methylimidazol-2-yl)pyridine
• Synonyms: 4-chloro-2-(1-methyl-1H-imidazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD22565867
• PubChem SID: 164297023
• PubChem CID: 71756712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8734423
• LogD (pH = 7.4): 1.8754194
• Log P: 1.8754447
• Molar Refractivity: 61.287 cm^3
• Polarizability: 20.14987 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.647

Product Information

• Purity: 95%