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

• ChemBase ID: 114217
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1nc(ccc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(nn1)O
• InChI: InChI=1S/C11H10N2O/c1-8-3-2-4-9(7-8)10-5-6-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: JICNGCGGNRONMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652699
• PubChem SID: 162099385
• PubChem CID: 12449549

CALCULATED PROPERTIES

• Acid pKa: 8.480857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6127162
• LogD (pH = 7.4): 2.5790384
• Log P: 2.6131928
• Molar Refractivity: 55.8642 cm^3
• Polarizability: 21.894934 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.265

Product Information

• Purity: 95+%