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

• ChemBase ID: 89131
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1c2c(ccc1Br)[nH]cn2
• Canonical SMILES: Brc1ccc2c(n1)nc[nH]2
• InChI: InChI=1S/C6H4BrN3/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,8,9,10)
• InChIKey: INKJIWXVLWIENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28279-52-9
• MDL Number: MFCD11227145
• PubChem SID: 162076015
• PubChem CID: 45116393

CALCULATED PROPERTIES

• Acid pKa: 10.282929
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3379005
• LogD (pH = 7.4): 1.3405598
• Log P: 1.3411108
• Molar Refractivity: 42.8494 cm^3
• Polarizability: 16.003355 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

Product Information

• Purity: 95+%