ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 114126
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)13-11(17)8-12(18)16(15-13)10-6-4-9(2)5-7-10/h4-8,17H,3H2,1-2H3
• InChIKey: YTXMYUMDRRZXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD16652651
• PubChem SID: 162099306
• PubChem CID: 54729763

CALCULATED PROPERTIES

• Acid pKa: 4.83626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7985595
• LogD (pH = 7.4): 0.026661549
• Log P: 2.5469635
• Molar Refractivity: 73.4329 cm^3
• Polarizability: 27.360819 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.075

Product Information

• Purity: 95+%