2-(2-bromophenyl)-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 285972
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: c1([nH]c2c(n1)cccn2)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nc2c([nH]1)nccc2
• InChI: InChI=1S/C12H8BrN3/c13-9-5-2-1-4-8(9)11-15-10-6-3-7-14-12(10)16-11/h1-7H,(H,14,15,16)
• InChIKey: TVDHESBDWHZMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 2-(2-bromophenyl)-3H-imidazo[4,5-b]pyridine
• Synonyms: 2-(2-bromophenyl)-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD16103757
• PubChem SID: 180671503
• PubChem CID: 61782610

CALCULATED PROPERTIES

• Acid pKa: 11.13934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.202699
• LogD (pH = 7.4): 3.2027454
• Log P: 3.2028165
• Molar Refractivity: 75.4886 cm^3
• Polarizability: 26.04182 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%