Kinetic Understanding Using NMR Reaction Profiling

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Title: Kinetic Understanding Using NMR Reaction Profiling
Authors: Flavien Susanne, David S. Smith , and Anna Codina
Date: 2012/06/17
Reference: Org. Process Res. Dev., 2012, 16 (1), pp 61–64
DOI: http://dx.doi.org/10.1021/op200202k
Download link:  http://pubs.acs.org/doi/abs/10.1021/op200202k

 

The combination of kinetic understanding and reaction modeling has been successfully applied to the development of processes from laboratory to manufacturing plant. Although extensively used in bulk chemistry, polymers, and the oil industry [Bayer Technology Services

http://www.bayertechnology.cn/uploads/media/0707_e_300dpi.pdf – July 2011; Lawrence Livermore National Laboratory,

http://www.eere.energy.gov/vehiclesandfuels/pdfs/merit_review_2011/fuel_technologies/ft010_pitz_2 011_o.pdf  – July 2011; Shin, S. B.; Han, S. P.; Lee, W. J.; Chae, J. H.; Lee, D. I.; Lee, W. H.; Urban, Z. Hydrocarbon Process. 2007, April) 83; Baumer, C.; Urban, Z. Hydrocarbon Process. 2007, June) 71], it has not been exploited to its full potential in the pharmaceutical industry. We present a fast and efficient methodology for kinetic modeling of chemical reactions using 1H NMR reaction monitoring that can be used for the process understanding and development of active pharmaceutical ingredients. The parameters that are important for the development of a good, reliable model for the prediction and optimization of reaction conditions are discussed. The hydrolysis of acetic anhydride was chosen to illustrate the methodology because it is mechanistically and kinetically well established.

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