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

• ChemBase ID: 54718
• Molecular Formular: C8H9F3N2O2S
• Molecular Mass: 254.2294696
• Monoisotopic Mass: 254.0336832
• SMILES: c1(c(sc(n1)NC)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)NC
• InChI: InChI=1S/C8H9F3N2O2S/c1-3-15-6(14)4-5(8(9,10)11)13-7(12-2)16-4/h3H2,1-2H3,(H,12,13)
• InChIKey: NXYDYIPUUQMSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; 5-(Ethoxycarbonyl)-2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole; Ethyl 2-(methylamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate 95+%

Database IDs

• MDL Number: MFCD18803528
• PubChem SID: 162059481
• PubChem CID: 53396430

CALCULATED PROPERTIES

• Acid pKa: 14.892794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5454895
• LogD (pH = 7.4): 2.5454898
• Log P: 2.5454898
• Molar Refractivity: 53.0932 cm^3
• Polarizability: 18.941874 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 148 °C; 147-148°C

Safety Information

• Storage Warning: Harmful/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%