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

• ChemBase ID: 114179
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1nc(ccc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ccc(nn1)O
• InChI: InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10-6-7-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: LARMXWJBFDZFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00828574
• PubChem SID: 162099294
• PubChem CID: 687205

CALCULATED PROPERTIES

• Acid pKa: 8.510733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6127408
• LogD (pH = 7.4): 2.581223
• Log P: 2.6131928
• Molar Refractivity: 55.8642 cm^3
• Polarizability: 21.893932 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.228
• Hydrophobicity(logP): 2.779

Product Information

• Purity: 95%; 95+%