4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 41577
• Molecular Formular: C12H7F3N2O4
• Molecular Mass: 300.1901896
• Monoisotopic Mass: 300.03579137
• SMILES: n1n(c(=O)cc(c1C(=O)O)O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
• InChI: InChI=1S/C12H7F3N2O4/c13-12(14,15)6-2-1-3-7(4-6)17-9(19)5-8(18)10(16-17)11(20)21/h1-5,18H,(H,20,21)
• InChIKey: HOSFFJDXDINVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
• Synonyms: 2,3-Dihydro-5-hydroxy-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one-6-carboxylic acid 97%; 4-Hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylic acid

Database IDs

• CAS Number: 121582-64-7
• MDL Number: MFCD00141002
• PubChem SID: 162046340
• PubChem CID: 54694285

CALCULATED PROPERTIES

• Acid pKa: 2.4593608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8388508
• LogD (pH = 7.4): -2.6467314
• Log P: 2.1753552
• Molar Refractivity: 64.8477 cm^3
• Polarizability: 23.123812 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263 °C; 261-263°C

Safety Information

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

Product Information

• Purity: >95%