3-bromo-2-phenylimidazo[1,2-b]pyridazine

• ChemBase ID: 73661
• Molecular Formular: C12H8BrN3
• Molecular Mass: 274.11602
• Monoisotopic Mass: 272.99015927
• SMILES: n1cccc2nc(c(n12)Br)c1ccccc1
• Canonical SMILES: Brc1c(nc2n1nccc2)c1ccccc1
• InChI: InChI=1S/C12H8BrN3/c13-12-11(9-5-2-1-3-6-9)15-10-7-4-8-14-16(10)12/h1-8H
• InChIKey: RCPOCXSUWXUJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-phenylimidazo[1,2-b]pyridazine
• IUPAC Traditional name: 3-bromo-2-phenylimidazo[1,2-b]pyridazine
• Synonyms: 3-Bromo-2-phenylimidazo[1,2-b]pyridazine

Database IDs

• MDL Number: MFCD09832525
• PubChem SID: 162038580
• PubChem CID: 16740710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1518817
• LogD (pH = 7.4): 3.1551151
• Log P: 3.1551564
• Molar Refractivity: 75.9426 cm^3
• Polarizability: 26.0825 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant