6-bromo-2-(chloromethyl)-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 277054
• Molecular Formular: C7H5BrClN3
• Molecular Mass: 246.4917
• Monoisotopic Mass: 244.93553686
• SMILES: n1c2c([nH]c1CCl)cc(cn2)Br
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cn2)Br
• InChI: InChI=1S/C7H5BrClN3/c8-4-1-5-7(10-3-4)12-6(2-9)11-5/h1,3H,2H2,(H,10,11,12)
• InChIKey: HOLWVXFJMTYFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(chloromethyl)-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-(chloromethyl)-1H-imidazo[4,5-b]pyridine
• Synonyms: 6-bromo-2-(chloromethyl)-1H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD16074101
• PubChem SID: 164332964
• PubChem CID: 54594393

CALCULATED PROPERTIES

• Acid pKa: 9.6004305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7954199
• LogD (pH = 7.4): 1.7935967
• Log P: 1.7959973
• Molar Refractivity: 51.2011 cm^3
• Polarizability: 19.69425 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%