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

• ChemBase ID: 114130
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(=O)n(nc1C(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)15-11(16)7-10(19-2)12(14-15)13(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: IIDRUTVIKYZFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652654
• PubChem SID: 162100631
• PubChem CID: 33675988

CALCULATED PROPERTIES

• Acid pKa: 2.683176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81679904
• LogD (pH = 7.4): -1.5783874
• Log P: 1.9237555
• Molar Refractivity: 68.6664 cm^3
• Polarizability: 25.357615 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.734

Product Information

• Purity: 95+%