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

• ChemBase ID: 114131
• Molecular Formular: C12H9FN2O4
• Molecular Mass: 264.2092632
• Monoisotopic Mass: 264.054635
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)OC)C(=O)O
• Canonical SMILES: COc1cc(=O)n(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H9FN2O4/c1-19-9-6-10(16)15(14-11(9)12(17)18)8-4-2-7(13)3-5-8/h2-6H,1H3,(H,17,18)
• InChIKey: KDZJEKUMPAPRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652655
• PubChem SID: 162099030
• PubChem CID: 33675992

CALCULATED PROPERTIES

• Acid pKa: 2.3770473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.42655
• LogD (pH = 7.4): -1.9627137
• Log P: 1.553036
• Molar Refractivity: 63.8416 cm^3
• Polarizability: 23.388184 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.589

Product Information

• Purity: 95+%