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

• ChemBase ID: 289040
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: Cc1nc2ccc(Br)nc2[nH]1
• Canonical SMILES: Brc1ccc2c(n1)[nH]c(n2)C
• InChI: InChI=1S/C7H6BrN3/c1-4-9-5-2-3-6(8)11-7(5)10-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: AXMQBOUOVYZIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 219762-28-4
• MDL Number: MFCD16657201
• PubChem SID: 180674571
• PubChem CID: 22387961

CALCULATED PROPERTIES

• Acid pKa: 12.344302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5051329
• LogD (pH = 7.4): 1.5066097
• Log P: 1.506633
• Molar Refractivity: 45.6699 cm^3
• Polarizability: 17.735289 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%