6-(4-phenylphenyl)pyridazin-3-ol

• ChemBase ID: 114186
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: n1nc(ccc1c1ccc(cc1)c1ccccc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O/c19-16-11-10-15(17-18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,18,19)
• InChIKey: UDWRGUMSXDSUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenylphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-phenylphenyl)pyridazin-3-ol
• Synonyms: 6-biphenyl-4-ylpyridazin-3-ol

Database IDs

• MDL Number: MFCD16652676
• PubChem SID: 162099575
• PubChem CID: 12023553

CALCULATED PROPERTIES

• Acid pKa: 8.478255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7465177
• LogD (pH = 7.4): 3.7126455
• Log P: 3.7469966
• Molar Refractivity: 75.9592 cm^3
• Polarizability: 31.202785 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.89

Product Information

• Purity: 95+%