Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.
Journal
ACS central science
ISSN: 2374-7943
Titre abrégé: ACS Cent Sci
Pays: United States
ID NLM: 101660035
Informations de publication
Date de publication:
24 Feb 2021
24 Feb 2021
Historique:
entrez:
3
3
2021
pubmed:
4
3
2021
medline:
4
3
2021
Statut:
ppublish
Résumé
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.
Identifiants
pubmed: 33655058
doi: 10.1021/acscentsci.0c01354
pmc: PMC7908023
doi:
Types de publication
News
Langues
eng
Pagination
212-218Informations de copyright
© 2021 American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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