ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 114125
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1(nc(c(cc1=O)O)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1nn(c(=O)cc1O)c1ccccc1C
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(19)13-11(17)8-12(18)16(15-13)10-7-5-4-6-9(10)2/h4-8,17H,3H2,1-2H3
• InChIKey: PJPJBQPXTNKBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD16652650
• PubChem SID: 162100652
• PubChem CID: 54729762

CALCULATED PROPERTIES

• Acid pKa: 4.844507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8053142
• LogD (pH = 7.4): 0.03408765
• Log P: 2.5469635
• Molar Refractivity: 73.4329 cm^3
• Polarizability: 27.361954 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.073

Product Information

• Purity: 95+%