5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 42077
• Molecular Formular: C13H9F3N2O4
• Molecular Mass: 314.2167696
• Monoisotopic Mass: 314.05144144
• SMILES: c1(c(noc1C)C(=O)O)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1c(C)onc1C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O4/c1-6-9(10(12(20)21)18-22-6)11(19)17-8-4-2-3-7(5-8)13(14,15)16/h2-5H,1H3,(H,17,19)(H,20,21)
• InChIKey: HEYOBNARZABBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-Methyl-4-{[3-(trifluoromethyl)anilino]carbonyl}-3-isoxazolecarboxylic acid; 3-Carboxy-5-methylisoxazole-4-carbox(3-trifluoromethyl)anilide

Database IDs

• MDL Number: MFCD00793091
• PubChem SID: 162046840
• PubChem CID: 2775564

CALCULATED PROPERTIES

• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8070834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85514706
• LogD (pH = 7.4): -0.71003693
• Log P: 2.550519
• Molar Refractivity: 71.0411 cm^3
• Polarizability: 24.543793 Å^3

PROPERTIES

Physical Property

• Melting Point: 178 °C; 178°C

Safety Information

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

Product Information

• Purity: >95%