ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 42331
• Molecular Formular: C13H10ClFN2O3
• Molecular Mass: 296.6815032
• Monoisotopic Mass: 296.03639809
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1Cl
• InChI: InChI=1S/C13H10ClFN2O3/c1-2-20-13(19)12-10(14)7-11(18)17(16-12)9-5-3-8(15)4-6-9/h3-7H,2H2,1H3
• InChIKey: LPEWVPRXMRTICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
• Synonyms: Ethyl 4-chloro-1-(4-fluorophenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylate; Ethyl 5-chloro-2,3-dihydro-2-(4-fluorophenyl)pyridazin-3-one-6-carboxylate 97%

Database IDs

• MDL Number: MFCD00243751
• PubChem SID: 162047094
• PubChem CID: 2774323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.083854
• LogD (pH = 7.4): 3.083854
• Log P: 3.083854
• Molar Refractivity: 71.432 cm^3
• Polarizability: 26.609278 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%