Synthetic Route of C7H4FIO2On March 18, 2022, Lexa, Katrina W.; Belyk, Kevin M.; Henle, Jeremy; Xiang, Bangping; Sheridan, Robert P.; Denmark, Scott E.; Ruck, Rebecca T.; Sherer, Edward C. published an article in Organic Process Research & Development. The article was 《Application of machine learning and reaction optimization for the iterative improvement of enantioselectivity of cinchona-derived phase transfer catalysts》. The article mentions the following:
An investigation of several methods for modeling a catalyst system with a large training set was undertaken. The synthesis of drug letermovir involved a key conjugate addition that was promoted asym. by a cinchonidine-derived “”bis-quat”” phase transfer catalyst. An initial data set acquired from 177 catalysts was used to drive five addnl. rounds of optimization based on machine learning approaches. For this specific data set, random forest with 2D mol. descriptors outperformed all other 2D methods tested, alternative descriptor combinations and 3D based approaches. Improvement in model performance was observed over time, and a high throughput approach to synthesis of new catalysts was key to iterating through larger rounds of optimization. Optimizing reaction conditions for one of best catalysts identified during machine learning work led to improvement of enantioselectivity to 89%. In the experiment, the researchers used many compounds, for example, 5-Fluoro-3-iodobenzoic acid(cas: 723294-74-4Synthetic Route of C7H4FIO2)
5-Fluoro-3-iodobenzoic acid(cas: 723294-74-4) belongs to organic iodides. Generally organic iodides can be divided into two classes of alkyl iodides and aryl iodides. Typical reactions of alkyl iodides include nucleophilic substitution, elimination, reduction, and the formation of organometallics.Synthetic Route of C7H4FIO2Halogenation of aromatic hydrocarbons is a very important reaction via an electrophilic aromatic substitution.
Referemce:
Iodide – Wikipedia,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com