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

• ChemBase编号: 22485
• 分子式: C11H13F3N2O3S
• 平均质量: 310.2927296
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-(morpholin-4-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(morpholin-4-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(morpholin-4-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-(morpholin-4-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9622552
• LogD (pH = 7.4): 2.9622552
• Log P: 2.9622552
• 摩尔折射率: 66.4025 cm^3
• 极化性: 24.397865 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112 oC; 110-112°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false