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

• ChemBase ID: 22485
• Molecular Formular: C11H13F3N2O3S
• Molecular Mass: 310.2927296
• Monoisotopic Mass: 310.05989795
• SMILES: s1c(nc(c1C(=O)OCC)C(F)(F)F)N1CCOCC1
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C11H13F3N2O3S/c1-2-19-9(17)7-8(11(12,13)14)15-10(20-7)16-3-5-18-6-4-16/h2-6H2,1H3
• InChIKey: GVTUEPXWGDILLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315302
• PubChem SID: 160985792
• PubChem CID: 1490754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9622552
• LogD (pH = 7.4): 2.9622552
• Log P: 2.9622552
• Molar Refractivity: 66.4025 cm^3
• Polarizability: 24.397865 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 oC; 110-112°C

Safety Information

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