1-(2-fluorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 250253
• Molecular Formular: C12H9FN2O3
• Molecular Mass: 248.2098632
• Monoisotopic Mass: 248.05972038
• SMILES: n1(nc(c(=O)cc1C)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(C(=O)O)c(=O)cc1C
• InChI: InChI=1S/C12H9FN2O3/c1-7-6-10(16)11(12(17)18)14-15(7)9-5-3-2-4-8(9)13/h2-6H,1H3,(H,17,18)
• InChIKey: OWVLQYNNEXUSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07343832
• PubChem SID: 164306163
• PubChem CID: 7130847

CALCULATED PROPERTIES

• Acid pKa: 3.257131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47011727
• LogD (pH = 7.4): -0.74125934
• Log P: 2.6935742
• Molar Refractivity: 73.2783 cm^3
• Polarizability: 22.641272 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%