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

• ChemBase编号: 40637
• 分子式: C12H9ClF3NS
• 平均质量: 291.7197696
• 单一同位素质量: 291.00963263
• SMILES: n1c(sc(c1C)CCl)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: ClCc1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3NS/c1-7-10(6-13)18-11(17-7)8-2-4-9(5-3-8)12(14,15)16/h2-5H,6H2,1H3
• InChIKey: JQVJAQPUFIIRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-[5-(Chloromethyl)-4-methyl-1,3-thiazol-2-yl]benzotrifluoride; 5-(Chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 5-(Chloromethyl)-4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole; 5-(Chloromethyl)-4-methyl-2-(4-trifluoromethylphenyl)-1,3-thiazole; 5-Chloromethyl-4-methyl-2-(4-trifluoromethylphenyl)thiazole; 5-(Chloromethyl)-4-methyl-2-[4-(trifluoromethyl)-phenyl]-1,3-thiazole

登记号

• CAS号: 317318-97-1
• MDL号: MFCD03791173
• PubChem SID: 162045400
• PubChem CID: 2783006

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.3855324
• LogD (pH = 7.4): 4.385707
• Log P: 4.385709
• 摩尔折射率: 76.5842 cm^3
• 极化性: 24.956747 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Solid
• 熔点: 60 - 62 °C; 60-62°C

安全信息

• 保存条件: Store under N2 at 4°C
• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%

详细说明

Toronto Research Chemicals - C379930

Intermediate in the production of GW 501516 and its derivatives

参考文献

• Pereira, R., et al.: Bioorg. Med. Chem. Lett., 16, 49 (2006)
• Filzen, G., et al.: Bioorg. Med. Chem. Lett., 17, 3630 (2006)