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

• ChemBase ID: 42329
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: n1c(c(cc(=O)n1c1ccccc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccccc2)c(=O)cc1Cl
• InChI: InChI=1S/C13H11ClN2O3/c1-2-19-13(18)12-10(14)8-11(17)16(15-12)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: FVICQWSLDJJNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-6-oxo-1-phenylpyridazine-3-carboxylate
• Synonyms: Ethyl 4-chloro-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• MDL Number: MFCD00243732
• PubChem SID: 162047092
• PubChem CID: 2764360

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.941152
• LogD (pH = 7.4): 2.941152
• Log P: 2.941152
• Molar Refractivity: 71.2156 cm^3
• Polarizability: 26.836845 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%