5-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine

• ChemBase ID: 63906
• Molecular Formular: C8H6BrClN2
• Molecular Mass: 245.50364
• Monoisotopic Mass: 243.94028788
• SMILES: n12c(nc(c2)CCl)cccc1Br
• Canonical SMILES: ClCc1cn2c(n1)cccc2Br
• InChI: InChI=1S/C8H6BrClN2/c9-7-2-1-3-8-11-6(4-10)5-12(7)8/h1-3,5H,4H2
• InChIKey: JCBOTFARJNZXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 5-bromo-2-(chloromethyl)imidazo[1,2-a]pyridine
• Synonyms: 5-Bromo-2-chloromethylimidazo[1,2-a]pyridine

Database IDs

• CAS Number: 885275-97-8
• MDL Number: MFCD06739242
• PubChem SID: 162029645
• PubChem CID: 37818567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4508313
• LogD (pH = 7.4): 1.8871278
• Log P: 1.8973715
• Molar Refractivity: 52.6859 cm^3
• Polarizability: 19.901161 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%