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

• ChemBase ID: 41578
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
• InChI: InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)15-11(17)7-10(16)12(14-15)13(18)19-2/h3-7,16H,1-2H3
• InChIKey: PUDLFGPVFPZEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141004
• PubChem SID: 162046341
• PubChem CID: 54678798

CALCULATED PROPERTIES

• Acid pKa: 4.774984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3908728
• LogD (pH = 7.4): -0.38488778
• Log P: 2.1901555
• Molar Refractivity: 68.6843 cm^3
• Polarizability: 25.53063 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155 °C; 153-155°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%