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

• ChemBase ID: 114197
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: n1nc(ccc1c1ccc(cc1)CC)O
• Canonical SMILES: CCc1ccc(cc1)c1ccc(nn1)O
• InChI: InChI=1S/C12H12N2O/c1-2-9-3-5-10(6-4-9)11-7-8-12(15)14-13-11/h3-8H,2H2,1H3,(H,14,15)
• InChIKey: WRMGYZYIXOIATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652685
• PubChem SID: 162099038
• PubChem CID: 4448201

CALCULATED PROPERTIES

• Acid pKa: 8.508228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0573075
• LogD (pH = 7.4): 3.0256138
• Log P: 3.0577614
• Molar Refractivity: 60.4652 cm^3
• Polarizability: 23.739769 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.703

Product Information

• Purity: 95+%