6-bromo-7-methyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 89134
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: n1c2c(c(c(c1)Br)C)[nH]cn2
• Canonical SMILES: Cc1c(Br)cnc2c1[nH]cn2
• InChI: InChI=1S/C7H6BrN3/c1-4-5(8)2-9-7-6(4)10-3-11-7/h2-3H,1H3,(H,9,10,11)
• InChIKey: XVEGORLAVIFJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-7-methyl-1H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-7-methyl-4-azabenzimidazole; 6-Bromo-7-methyl-3H-imidazo[4,5-b]pyridine; 6-Bromo-7-methyl-1H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 91996-63-3
• PubChem SID: 162076018
• PubChem CID: 53485286

CALCULATED PROPERTIES

• Acid pKa: 10.752661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6468235
• LogD (pH = 7.4): 1.6488094
• Log P: 1.6490102
• Molar Refractivity: 47.0484 cm^3
• Polarizability: 17.691746 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive