ethyl 2-amino-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 43311
• Molecular Formular: C7H7F3N2O3
• Molecular Mass: 224.1372896
• Monoisotopic Mass: 224.04087675
• SMILES: c1(c(oc(n1)N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)N
• InChI: InChI=1S/C7H7F3N2O3/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12)
• InChIKey: MWTKTJSKHCDMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate; 2-Amino-5-(ethoxycarbonyl)-4-(trifluoromethyl)-1,3-oxazole; 2-AMINO-4-TRIFLUOROMETHYL-OXAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 135026-17-4
• MDL Number: MFCD09909738
• PubChem SID: 162048074
• PubChem CID: 21850563

CALCULATED PROPERTIES

• Acid pKa: 12.846292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3144447
• LogD (pH = 7.4): 1.3144447
• Log P: 1.3144461
• Molar Refractivity: 43.1942 cm^3
• Polarizability: 15.455646 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

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

Product Information

• Purity: >95%; 98%