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

• ChemBase ID: 114202
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: n1nc(ccc1c1ccc(Oc2ccccc2)cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16-11-10-15(17-18-16)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-11H,(H,18,19)
• InChIKey: PCYKFPOXZLVBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-phenoxyphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-phenoxyphenyl)pyridazin-3-ol
• Synonyms: 6-(4-phenoxyphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652688
• PubChem SID: 162099164
• PubChem CID: 12465584

CALCULATED PROPERTIES

• Acid pKa: 8.516456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5996108
• LogD (pH = 7.4): 3.5684917
• Log P: 3.6000586
• Molar Refractivity: 77.0638 cm^3
• Polarizability: 30.456764 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.54

Product Information

• Purity: 95+%