6-chloro-3-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 44991
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(cnc2c(c1)ncn2C)Cl
• Canonical SMILES: Clc1cnc2c(c1)ncn2C
• InChI: InChI=1S/C7H6ClN3/c1-11-4-10-6-2-5(8)3-9-7(6)11/h2-4H,1H3
• InChIKey: SUSPFTOQJSTCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-chloro-3-methylimidazo[4,5-b]pyridine
• Synonyms: 6-Chloro-3-methyl-3H-imidazo[4,5-b]pyridine; 6-Chloro-3-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 108847-89-8
• MDL Number: MFCD08692351
• PubChem SID: 162049754
• PubChem CID: 23298350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2365874
• LogD (pH = 7.4): 1.237009
• Log P: 1.2370144
• Molar Refractivity: 42.4657 cm^3
• Polarizability: 16.737825 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

• Empirical Formula (Hill Notation): C7H6ClN3

DETAILS

Sigma Aldrich - ADE001227

Other Notes
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