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

• ChemBase ID: 113171
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1c2[nH]cnc2cc(c1C)Br
• Canonical SMILES: Brc1cc2nc[nH]c2nc1C
• InChI: InChI=1S/C7H6BrN3/c1-4-5(8)2-6-7(11-4)10-3-9-6/h2-3H,1H3,(H,9,10,11)
• InChIKey: ZZFKQUTYXXPQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-5-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-5-methyl-1H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-5-methyl-3H-imidazo[4,5-b]pyridine; 6-Bromo-5-methyl-1H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 28279-41-6
• MDL Number: MFCD00184166; MFCD00225747; MFCD20502989
• PubChem SID: 162098329
• PubChem CID: 5310884

CALCULATED PROPERTIES

• Acid pKa: 11.651802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3075871
• LogD (pH = 7.4): 1.309371
• Log P: 1.3094164
• Molar Refractivity: 44.9785 cm^3
• Polarizability: 17.689545 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Partition Coefficient: 1.55553
• Hydrophobicity(logP): 2.055

Product Information

• Purity: 95%; 95+%