7-bromo-2-(chloromethyl)-1-methyl-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 44990
• Molecular Formular: C8H7BrClN3
• Molecular Mass: 260.51828
• Monoisotopic Mass: 258.95118692
• SMILES: n1cc(c2c(c1)nc(n2C)CCl)Br
• Canonical SMILES: ClCc1nc2c(n1C)c(Br)cnc2
• InChI: InChI=1S/C8H7BrClN3/c1-13-7(2-10)12-6-4-11-3-5(9)8(6)13/h3-4H,2H2,1H3
• InChIKey: MFEYYVPSWAZRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-(chloromethyl)-1-methyl-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 7-bromo-2-(chloromethyl)-1-methylimidazo[4,5-c]pyridine
• Synonyms: 7-Bromo-2-(chloromethyl)-1-methyl-1H-imidazo[4,5-c]pyridine; 7-Bromo-2-(chloromethyl)-1-methyl-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 1171920-75-4
• MDL Number: MFCD12401668
• PubChem SID: 162049753
• PubChem CID: 46737959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6945543
• LogD (pH = 7.4): 1.6946673
• Log P: 1.6946688
• Molar Refractivity: 54.525 cm^3
• Polarizability: 22.034777 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7BrClN3

DETAILS

Sigma Aldrich - ADE001226

Other Notes
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Legal Information
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