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

• ChemBase ID: 43970
• Molecular Formular: C11H14F3N3O2S
• Molecular Mass: 309.3079696
• Monoisotopic Mass: 309.07588236
• SMILES: C1CN(CCN1)c1sc(c(n1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C11H14F3N3O2S/c1-2-19-9(18)7-8(11(12,13)14)16-10(20-7)17-5-3-15-4-6-17/h15H,2-6H2,1H3
• InChIKey: XADDUHHBEZGUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(piperazin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(piperazin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-piperazino-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD11100226
• PubChem SID: 162048733
• PubChem CID: 30772103

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3964305
• Log P: 2.6448274
• Molar Refractivity: 68.0834 cm^3
• Polarizability: 25.120064 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23551686

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%