6-(4-fluoro-2-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60084
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1[nH]c(=O)ccc1c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H9FN2O2/c1-16-10-6-7(12)2-3-8(10)9-4-5-11(15)14-13-9/h2-6H,1H3,(H,14,15)
• InChIKey: MJQVCIXWGNRDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluoro-2-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-fluoro-2-methoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(4-Fluoro-2-methoxyphenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD16090096
• PubChem SID: 162025825
• PubChem CID: 49651951

CALCULATED PROPERTIES

• Acid pKa: 10.336963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3449076
• LogD (pH = 7.4): 1.3444687
• Log P: 1.3449132
• Molar Refractivity: 57.383 cm^3
• Polarizability: 20.892536 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false