ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 114124
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(c(cc(=O)n1c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccccc2)c(=O)cc1O
• InChI: InChI=1S/C13H12N2O4/c1-2-19-13(18)12-10(16)8-11(17)15(14-12)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
• InChIKey: MVKWJPUFMPFSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
• Synonyms: ethyl 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD00243731
• PubChem SID: 162099029
• PubChem CID: 54708408

CALCULATED PROPERTIES

• Acid pKa: 4.7520857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2149479
• LogD (pH = 7.4): -0.5617492
• Log P: 2.0335422
• Molar Refractivity: 68.3917 cm^3
• Polarizability: 25.60463 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.777

Product Information

• Purity: 95+%