methyl 1-(4-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylate

• ChemBase ID: 42168
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1c(c(=O)ccn1c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(ccc1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3
• InChIKey: LWGCZWMMGXWUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
• Synonyms: Methyl 1-(4-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate

Database IDs

• MDL Number: MFCD03001289
• PubChem SID: 162046931
• PubChem CID: 2764302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3320715
• LogD (pH = 7.4): 3.3320715
• Log P: 3.3320715
• Molar Refractivity: 76.8167 cm^3
• Polarizability: 25.045864 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 189 °C; 186-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%