6-bromo-2-methyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 59412
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: [nH]1c2c(nc1C)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C7H6BrN3/c1-4-10-6-2-5(8)3-9-7(6)11-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: UQGVKOABQVMENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-2-methyl-3H-imidazo[4,5-b]pyridine; 6-bromo-2-methyl-1H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 42869-47-6
• MDL Number: MFCD00763284; MFCD08706034
• PubChem SID: 162064175
• PubChem CID: 1958572

CALCULATED PROPERTIES

• Acid pKa: 10.907447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2509284
• LogD (pH = 7.4): 1.2584369
• Log P: 1.2586535
• Molar Refractivity: 46.4479 cm^3
• Polarizability: 17.690168 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.825

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%