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

• ChemBase ID: 114170
• Molecular Formular: C10H7BrN2O
• Molecular Mass: 251.07938
• Monoisotopic Mass: 249.97417485
• SMILES: n1nc(ccc1c1cc(Br)ccc1)O
• Canonical SMILES: Brc1cccc(c1)c1ccc(nn1)O
• InChI: InChI=1S/C10H7BrN2O/c11-8-3-1-2-7(6-8)9-4-5-10(14)13-12-9/h1-6H,(H,13,14)
• InChIKey: BMMQDXFSGTYZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652665
• PubChem SID: 162099510
• PubChem CID: 12881647

CALCULATED PROPERTIES

• Acid pKa: 8.456887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8680255
• LogD (pH = 7.4): 2.832514
• Log P: 2.868524
• Molar Refractivity: 58.4458 cm^3
• Polarizability: 22.826096 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.765

Product Information

• Purity: 95+%