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

• ChemBase ID: 249847
• Molecular Formular: C13H9F3N2O3
• Molecular Mass: 298.2173696
• Monoisotopic Mass: 298.05652682
• SMILES: n1n(c(cc(=O)c1C(=O)O)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(cc1=O)C
• InChI: InChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)
• InChIKey: XINSQSOKQMDVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
• Synonyms: 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07324838
• PubChem SID: 164305757
• PubChem CID: 4962738

CALCULATED PROPERTIES

• Acid pKa: 3.3962624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3375728
• LogD (pH = 7.4): 0.024863284
• Log P: 3.4287207
• Molar Refractivity: 79.0356 cm^3
• Polarizability: 24.19466 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%