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

• ChemBase ID: 8680
• Molecular Formular: C7H7F3N2O2S
• Molecular Mass: 240.2028896
• Monoisotopic Mass: 240.01803313
• SMILES: c1(c(sc(n1)N)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N
• InChI: InChI=1S/C7H7F3N2O2S/c1-2-14-5(13)3-4(7(8,9)10)12-6(11)15-3/h2H2,1H3,(H2,11,12)
• InChIKey: XJRPTMORGOIMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-amino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate 97%; 2-AMINO-4-TRIFLUOROMETHYL-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER; Ethyl 2-amino-4-(trifluoromethyl)thiazole-5-carboxylate

Database IDs

• CAS Number: 344-72-9
• MDL Number: MFCD00153147
• PubChem SID: 160971987
• PubChem CID: 67656

CALCULATED PROPERTIES

• Acid pKa: 14.878506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2437832
• LogD (pH = 7.4): 2.2437859
• Log P: 2.2437859
• Molar Refractivity: 47.5998 cm^3
• Polarizability: 17.17792 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C; 172 - 174 °C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%; 98%