901783

Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

• 别名: Aryl halide chemistry informer library compound X18
• 经验公式（希尔记法）: C₃₅H₃₇ClN₂O₃S
• CAS号: 136694-18-3
• 分子量: 601.20
• MDL编号: MFCD26743499
• UNSPSC代码: 12352101
• NACRES: NA.22

属性

• 表单: powder
• mp: 170-172 °C
• 官能团: chloro; ester; thioether
• SMILES字符串: S(C(C)(C)C)c1c2c([n](c1CC(C)(C)C(=O)OC)Cc5ccc(cc5)Cl)ccc(c2)OCc3nc4c(cc3)cccc4
• InChI: 1S/C35H37ClN2O3S/c1-34(2,3)42-32-28-19-27(41-22-26-16-13-24-9-7-8-10-29(24)37-26)17-18-30(28)38(21-23-11-14-25(36)15-12-23)31(32)20-35(4,5)33(39)40-6/h7-19H,20-22H2,1-6H3
• InChI key: VFRXMMIRFNYCEH-UHFFFAOYSA-N

说明

应用

This product is Informer compound X18 of the Aryl halide chemistry informer library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.. Inc., Kennilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

注意

Not fully tested.

其他说明

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

安全信息

• 储存分类代码: 11 - Combustible Solids
• WGK: WGK 3
• 闪点(°F): Not applicable
• 闪点(°C): Not applicable