3-((5-Bromopyridin-2-yl)oxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)furan-2(5H)-one
ALDRICH/901724
Synonym: Aryl Halide Chemistry Informer Library Compound X3
CAS Number: 189954-65-2
Empirical Formula (Hill Notation): C18H16BrNO5S
Molecular Weight: 438.29
MDL Number: MFCD31707683
Linear Formula: C18H16BrNO5S
Product Type: Chemical
This picture is provided solely for illustration purposes. Optical properties of the actual product may deviate. Relevant product information is printed on labeled products and other accompanying or available information material. This image depicts SKU: 901724-100MG.
| form | powder or crystals |
| functional group | bromo |
| ester | |
| sulfone | |
| InChI | 1S/C18H16BrNO5S/c1-18(2)1 |
| InChI key | XCNHDBDVIVAJHX-UHFFFAOYSA |
| mp | 189-194 °C |
| SMILES string | [S](=O)(=O)(C)c1ccc(cc1)C |
| Application: | This product is Informer compound X3 of the Aryl Halide Chemistry Informer Library  developed by chemists at Merck & Co., Inc., Kenilworth, 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. |
| Disclaimer: | Not Fully Tested. |
| Other Notes: | 1.Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613.  2.Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents 3.Aryl amination using ligand-free Ni(II) salts and photoredox catalysis. |
| RIDADR | NONH for all modes of transport |
| WGK Germany | WGK 3 |
| Flash Point(F) | Not applicable |
| Flash Point(C) | Not applicable |
| mp | 189-194 °C |
| UNSPSC | 12352101 |