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

• ChemBase ID: 41622
• Molecular Formular: C15H13F3N2O4
• Molecular Mass: 342.2699296
• Monoisotopic Mass: 342.08274157
• SMILES: c1(c(noc1C)C(=O)OCC)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H13F3N2O4/c1-3-23-14(22)12-11(8(2)24-20-12)13(21)19-10-6-4-5-9(7-10)15(16,17)18/h4-7H,3H2,1-2H3,(H,19,21)
• InChIKey: KCEIHKFIQWGBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-methyl-4-{[3-(trifluoromethyl)anilino]-carbonyl}-3-isoxazolecarboxylate; ethyl 5-methyl-4-{[3-(trifluoromethyl)anilino]carbonyl}-3-isoxazolecarboxylate; Ethyl 5-methyl-4-{[3-(trifluoromethyl)anilino]carbonyl}isoxazole-3-carboxylate 97%

Database IDs

• MDL Number: MFCD00664767
• PubChem SID: 162046385
• PubChem CID: 2774389

CALCULATED PROPERTIES

• Acid pKa: 9.518143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0531814
• LogD (pH = 7.4): 3.0500898
• Log P: 3.053221
• Molar Refractivity: 80.5588 cm^3
• Polarizability: 28.347332 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

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

Product Information

• Purity: >95%