4-chloro-1-methyl-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 67130
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c2c(ccn1)n(cn2)C)Cl
• Canonical SMILES: Cn1cnc2c1ccnc2Cl
• InChI: InChI=1S/C7H6ClN3/c1-11-4-10-6-5(11)2-3-9-7(6)8/h2-4H,1H3
• InChIKey: AFBRUNQKLYJRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-chloro-1-methylimidazo[4,5-c]pyridine
• Synonyms: 4-Chloro-1-methyl-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 50432-68-3
• MDL Number: MFCD00222101
• PubChem SID: 162032866
• PubChem CID: 948792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.088529
• LogD (pH = 7.4): 1.0897144
• Log P: 1.0897295
• Molar Refractivity: 43.5744 cm^3
• Polarizability: 17.471394 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%