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

• ChemBase ID: 60085
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1[nH]c(=O)ccc1c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H9FN2O2/c1-16-7-2-3-8(9(12)6-7)10-4-5-11(15)14-13-10/h2-6H,1H3,(H,14,15)
• InChIKey: UYMYEULBVQXUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16090095
• PubChem SID: 162025826
• PubChem CID: 49651950

CALCULATED PROPERTIES

• Acid pKa: 10.335553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3449076
• LogD (pH = 7.4): 1.3444672
• Log P: 1.3449132
• Molar Refractivity: 57.383 cm^3
• Polarizability: 20.892265 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