6-bromo-2-(chloromethyl)-3H-imidazo[4,5-b]pyridine hydrochloride

• ChemBase ID: 276869
• Molecular Formular: C7H6BrCl2N3
• Molecular Mass: 282.95264
• Monoisotopic Mass: 280.91221457
• SMILES: [nH]1c2c(nc1CCl)cc(cn2)Br.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)ncc(c2)Br.Cl
• InChI: InChI=1S/C7H5BrClN3.ClH/c8-4-1-5-7(10-3-4)12-6(2-9)11-5;/h1,3H,2H2,(H,10,11,12);1H
• InChIKey: DCFOVWBVMOJBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(chloromethyl)-3H-imidazo[4,5-b]pyridine hydrochloride
• IUPAC Traditional name: 6-bromo-2-(chloromethyl)-3H-imidazo[4,5-b]pyridine hydrochloride
• Synonyms: 6-bromo-2-(chloromethyl)-3H-imidazo[4,5-b]pyridine hydrochloride

Database IDs

• MDL Number: MFCD19686262
• PubChem SID: 164332779
• PubChem CID: 54594392

CALCULATED PROPERTIES

• Acid pKa: 10.923654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8383206
• LogD (pH = 7.4): 1.8383389
• Log P: 1.8384548
• Molar Refractivity: 49.5809 cm^3
• Polarizability: 19.691557 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%