Enhancing Process Understanding around Impurities Formation in API Intermediate Synthesis Via Kinetic Modeling & CFD

An API intermediate synthesis involving Mitsunobu coupling reaction was investigated in-depth to understand variation in impurity levels with scale. A detailed kinetic model was developed in DynoChem to enhance the understanding around formation of two major impurities. This model was used to guide the process parameter range finding activity. The precursor for one of the impurities is a reaction byproduct that co-crystallizes with another reaction byproduct, thereby introducing scale-dependent parameters such as mixing in the overall scheme. CFD was used to post-analyze the reaction data to throw more light into the aforementioned dynamics.