ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 8015
• 分子式: C14H12F3NO2S
• 平均质量: 315.3107896
• 单一同位素质量: 315.05408429
• SMILES: c1(C(=O)OCC)sc(nc1C)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
• InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: 4-甲基-2-[4-(三氟甲基)苯基]噻唑-5-羧酸乙酯; Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate; Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate 97%; 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate; Ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate; Ethyl 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate; 4-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic Acid Ethyl Ester

登记号

• CAS号: 175277-03-9
• MDL号: MFCD00068104
• PubChem SID: 160971322
• PubChem CID: 2737210

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1587486
• LogD (pH = 7.4): 4.158752
• Log P: 4.158752
• 摩尔折射率: 83.4912 cm^3
• 极化性: 27.588129 Å^3
• 极化表面积: 39.19 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

• 溶解度: Chloroform
• 外观: Light Brown Solid
• 熔点: 85-86°C; 86 - 88 °C

安全信息

• 保存注意事项: Irritant/Stench/Keep Cold
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: >97%; 97%; 98%

详细说明

Toronto Research Chemicals - M330955

Intermediate in the production of GW 501516 and its derivatives

参考文献

• Sierra, M., et al.: J. Med. Chem., 50, 685 (2007)