methyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 40625
• Molecular Formular: C14H10FN3O3
• Molecular Mass: 287.2459032
• Monoisotopic Mass: 287.07061942
• SMILES: c1(c(=O)n(nc(c1C)C(=O)OC)c1ccc(cc1)F)C#N
• Canonical SMILES: COC(=O)c1nn(c2ccc(cc2)F)c(=O)c(c1C)C#N
• InChI: InChI=1S/C14H10FN3O3/c1-8-11(7-16)13(19)18(17-12(8)14(20)21-2)10-5-3-9(15)4-6-10/h3-6H,1-2H3
• InChIKey: LQOZAFGJZXPNLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
• Synonyms: Methyl 5-cyano-1,6-dihydro-1-(4-fluorophenyl)-4-methyl-6-pyridazinone-3-carboxylate 97%; Methyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• MDL Number: MFCD01315976
• PubChem SID: 162045388
• PubChem CID: 2775351

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2736695
• LogD (pH = 7.4): 2.2736695
• Log P: 2.2736695
• Molar Refractivity: 71.3028 cm^3
• Polarizability: 26.412441 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

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

Product Information

• Purity: >95%