6-(2-bromophenyl)pyridazin-3-ol

• ChemBase ID: 114190
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1nc(ccc1c1c(Br)cccc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccccc1Br
• InChI: InChI=1S/C10H7BrN2O/c11-8-4-2-1-3-7(8)9-5-6-10(14)13-12-9/h1-6H,(H,13,14)
• InChIKey: YILLYYJDCBIEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-bromophenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(2-bromophenyl)pyridazin-3-ol
• Synonyms: 6-(2-bromophenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652679
• PubChem SID: 162099587
• PubChem CID: 20326527

CALCULATED PROPERTIES

• Acid pKa: 8.359523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.867925
• LogD (pH = 7.4): 2.823938
• Log P: 2.868524
• Molar Refractivity: 58.4458 cm^3
• Polarizability: 22.830282 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.726

Product Information

• Purity: 95+%