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.
Original language | English |
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Pages (from-to) | 212–218 |
Number of pages | 7 |
Journal | ACS Central Science |
Volume | 7 |
Issue number | 2 |
Early online date | 11 Jan 2021 |
DOIs | |
Publication status | Published - 24 Feb 2021 |
Externally published | Yes |
Keywords
- 3d printing
- materials
- mixtures
- separation science
- software
ASJC Scopus subject areas
- General Chemical Engineering
- General Chemistry