(657c) Intelligent Synthesis Route Design and Process Development Optimization

In chemical synthesis route design, the chemists and chemical engineers usually utilize a “convenient” route, either from their existing database, traditional company’s practice, familiar routes, or provided materials. However, there might be a better possible route that could be missed at the conceptual design stage. Possibilities for improvement include avoiding an expensive catalyst, starting from a different reagent, eliminating unnecessary steps, avoiding hazardous intermediates or biproducts (such as Azides), and more.

In this presentation we will discuss the use of an intelligent retrosynthetic design software to aid in the route scouting process and developing reaction schema based on molecular design and rapid vast literature search. A short case study and a detailed case with extended technoeconomic analysis will be demonstrated, and challenges and benefits will be discussed.