Dataset Information

Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.

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.

SUBMITTER: Hou W

PROVIDER: S-EPMC7908023 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.

Hou Wenduan W Bubliauskas Andrius A Kitson Philip J PJ Francoia Jean-Patrick JP Powell-Davies Henry H Gutierrez Juan Manuel Parrilla JMP Frei Przemyslaw P Manzano J Sebastián JS Cronin Leroy L

ACS central science 20210111 2

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 p ...[more]

PMID: 33655058

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Dataset Information

Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.

Publications

Automatic Generation of 3D-Printed Reactionware for Chemical Synthesis Digitization using ChemSCAD.

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