1. Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.
- Author
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Hou W, Bubliauskas A, Kitson PJ, Francoia JP, Powell-Davies H, Gutierrez JMP, Frei P, Manzano JS, and Cronin L
- 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., Competing Interests: The authors declare no competing financial interest., (© 2021 American Chemical Society.)
- Published
- 2021
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