ethyl 3-oxo-6-phenyl-2,3-dihydropyridazine-4-carboxylate

• ChemBase ID: 77543
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1c(c2ccccc2)cc(C(=O)OCC)c(=O)[nH]1
• Canonical SMILES: CCOC(=O)c1cc(n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-11(14-15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: GNOBFXNVLBLIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-6-phenyl-2,3-dihydropyridazine-4-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-6-phenyl-2H-pyridazine-4-carboxylate
• Synonyms: Ethyl 6-phenyl-2H-pyridazin-3-one-4-carboxylate

Database IDs

• CAS Number: 34753-27-0
• MDL Number: MFCD00974780
• PubChem SID: 162042415
• PubChem CID: 1475324

CALCULATED PROPERTIES

• Acid pKa: 9.70662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.683137
• LogD (pH = 7.4): 1.681267
• Log P: 1.683161
• Molar Refractivity: 66.2954 cm^3
• Polarizability: 24.95613 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant