6-bromo-2-phenyl-1H-imidazo[4,5-b]pyridine

• ChemBase ID: 67217
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: c12c(cc(cn1)Br)[nH]c(n2)c1ccccc1
• Canonical SMILES: Brc1cnc2c(c1)[nH]c(n2)c1ccccc1
• InChI: InChI=1S/C12H8BrN3/c13-9-6-10-12(14-7-9)16-11(15-10)8-4-2-1-3-5-8/h1-7H,(H,14,15,16)
• InChIKey: UQEYLXNLWAHTFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65147-89-9
• MDL Number: MFCD03081184
• PubChem SID: 162032953
• PubChem CID: 4789370

CALCULATED PROPERTIES

• Acid pKa: 9.727394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1597395
• LogD (pH = 7.4): 3.1585631
• Log P: 3.160359
• Molar Refractivity: 77.1088 cm^3
• Polarizability: 26.046272 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%