Automatic generation of 3D-printed reactionware for chemical synthesis digitization using ChemSCAD

Hou, W., Bubliauskas, A., Kitson, P. J., Francoia, J.-P., Powell-Davies, H., Parrilla Gutierrez, J. M. , Frei, P., Manzano, J. S. and Cronin, L. (2021) Automatic generation of 3D-printed reactionware for chemical synthesis digitization using ChemSCAD. ACS Central Science, 7(2), pp. 212-218. (doi: 10.1021/acscentsci.0c01354) (PMCID:PMC7908023)

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Abstract

We describe a system, ChemSCAD, for the creation of digital reactors based on the chemical operations, physical parameters, and synthetic sequence to produce a given target compound, to show that the system can translate the gram-scale batch synthesis of the antiviral compound Ribavirin (yield 43% over three steps), the narcolepsy drug Modafinil (yield 60% over three steps), and both batch and flow instances of the synthesis of the anticancer agent Lomustine (batch yield 65% over two steps) in purities greater than or equal to 96%. The syntheses of compounds developed using the ChemSCAD system, including reactor designs and analytical data, can be stored in a database repository, with the information necessary to critically evaluate and improve upon reactionware syntheses being easily shared and versioned.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Francoia, Dr Jean-Patrick and Manzano, Mr Sebastian and Kitson, Dr Philip and Powell-Davies, Henry and Bubliauskas, Mr Andrius and Frei, Mr Przemyslaw and Hou, Dr Wenduan and Cronin, Professor Lee and Parrilla Gutierrez, Dr Juanma
Authors: Hou, W., Bubliauskas, A., Kitson, P. J., Francoia, J.-P., Powell-Davies, H., Parrilla Gutierrez, J. M., Frei, P., Manzano, J. S., and Cronin, L.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:ACS Central Science
Publisher:American Chemical Society
ISSN:2374-7951
ISSN (Online):2374-7951
Published Online:11 January 2021
Copyright Holders:Copyright © 2021 American Chemical Society
First Published:First published in ACS Central Science 7(2): 212-218
Publisher Policy:Reproduced under a Creative Commons License

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