methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 41579
• Molecular Formular: C13H9F3N2O4
• Molecular Mass: 314.2167696
• Monoisotopic Mass: 314.05144144
• SMILES: n1n(c(=O)cc(c1C(=O)OC)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
• InChI: InChI=1S/C13H9F3N2O4/c1-22-12(21)11-9(19)6-10(20)18(17-11)8-4-2-3-7(5-8)13(14,15)16/h2-6,19H,1H3
• InChIKey: WTLMSGGYGXMVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
• Synonyms: Methyl 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-carboxylate 97%; methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate; Methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• CAS Number: 121582-55-6
• MDL Number: MFCD00141006
• PubChem SID: 162046342
• PubChem CID: 54710777

CALCULATED PROPERTIES

• Acid pKa: 3.9578218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0045664
• LogD (pH = 7.4): -0.62817776
• Log P: 2.5545826
• Molar Refractivity: 69.6168 cm^3
• Polarizability: 25.130106 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

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

Product Information

• Purity: >95%