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

• ChemBase ID: 114206
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1nc(ccc1c1ccc(cc1)OCC)O
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(nn1)O
• InChI: InChI=1S/C12H12N2O2/c1-2-16-10-5-3-9(4-6-10)11-7-8-12(15)14-13-11/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: RHVSZNYYPAWPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652691
• PubChem SID: 162099351
• PubChem CID: 27396238

CALCULATED PROPERTIES

• Acid pKa: 8.527411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2984686
• LogD (pH = 7.4): 2.2680986
• Log P: 2.298908
• Molar Refractivity: 62.0348 cm^3
• Polarizability: 24.464474 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.227

Product Information

• Purity: 95+%