2-(4-bromophenyl)-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 66890
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: c1c2c(ccn1)[nH]c(n2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2c([nH]1)ccnc2
• InChI: InChI=1S/C12H8BrN3/c13-9-3-1-8(2-4-9)12-15-10-5-6-14-7-11(10)16-12/h1-7H,(H,15,16)
• InChIKey: DZMIYOZJDXXAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-(4-bromophenyl)-1H-imidazo[4,5-c]pyridine
• Synonyms: 2-(4-Bromophenyl)-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 113270-73-8
• MDL Number: MFCD06657714
• PubChem SID: 162032626
• PubChem CID: 13227302

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.834859
• Log P: 2.8353543
• Molar Refractivity: 75.536 cm^3
• Polarizability: 26.682 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.293563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.834637

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%