4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114129
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1(nc(c(cc1=O)OC)C(=O)O)c1c(C)cccc1
• Canonical SMILES: COc1cc(=O)n(nc1C(=O)O)c1ccccc1C
• InChI: InChI=1S/C13H12N2O4/c1-8-5-3-4-6-9(8)15-11(16)7-10(19-2)12(14-15)13(17)18/h3-7H,1-2H3,(H,17,18)
• InChIKey: SAKYUOGTJRLUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652653
• PubChem SID: 162099288
• PubChem CID: 33675985

CALCULATED PROPERTIES

• Acid pKa: 2.694705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8071388
• LogD (pH = 7.4): -1.5776756
• Log P: 1.9237555
• Molar Refractivity: 68.6664 cm^3
• Polarizability: 25.358738 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.732

Product Information

• Purity: 95+%