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

• ChemBase ID: 40417
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1c(c(cc(=O)n1c1ccccc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c2ccccc2)c(=O)cc1Cl
• InChI: InChI=1S/C12H9ClN2O3/c1-18-12(17)11-9(13)7-10(16)15(14-11)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: VEUGMLSNBLYLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129109-17-7
• MDL Number: MFCD00141141
• PubChem SID: 162045180
• PubChem CID: 2784479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5843441
• LogD (pH = 7.4): 2.5843441
• Log P: 2.5843441
• Molar Refractivity: 66.467 cm^3
• Polarizability: 25.009974 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%