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Organic Chemistry: Reaxys

Reaxys is a database for the chemical literature, with millions of:

  • indexed journal article and patent references
  • organic, inorganic, and organometallic, with 500+ property data fields
  • chemical reactions

Every reaction and every property data point has at least one associated journal or patent reference.

Reaxys indexes the journal literature further back than SciFinder-n, and indexes deeper into the articles for property data. Like SciFinder-n, Reaxys can be searched by topic/keyword, as well as by substances and reactions. Reaxys also has a query builder to create combined searches (e.g. substances with a certain refractive index, a melting point range, and available IR spectra). For best results, search Reaxys and SciFinder-n.

Off-campus access to Reaxys is restricted to current UC San Diego faculty, students and staff. You must be logged into the VPN client, but you do not need to create an additional individual account unless you want to set up search alerts.

Visitors can access Reaxys from the Library computer stations.

You can search for substances in Reaxys by

  • Name
  • CAS-Registry Number
  • Molecular Formula
  • Structure or Substructure, via the structure editor. You can also import from ChemDraw or launch a Reaxys search from ChemDraw.
  • One or more properties, using the Query Builder to drop and drag fields for various properties, then add enter numbers (or ranges, < and >).

From the Reaxys record, view:

  • Physical Data
    • Data broken out by a few common properties (e.g. melting point, density), and the rest alphabetically. Each data point has at least one literature reference.
  • Spectra
    • Broken out by types of spectra. No spectra are included, but each reference gives a description of what will be found in the article, like chemical shifts or an actual spectrum. 
  • Ecotoxicology 
  • Other data, including isolation from natural products.

And get links to retrieve:

  • References to journal articles and patents
  • Reactions, and specifically Preparations.
  • Commercial suppliers for the substance

 

Reaction searching can be done in Reaxys by:

  • Topic search (e.g. synthesis of caffeine), which should map to reaction results.
  • From a substance record, link out to Preparations or Reactions.
  • Use the structure editor to draw the reaction, import the reaction structures from ChemDraw, or launch the SciFinder search from ChemDraw. You can run the search on the structures exactly as drawn or broaden to a substructure search.

Reaction results can be filtered by reaction details (reagent, solvent, catalyst, yield, steps, reaction classes, commercial availability) or publication details like journal title and publication year.

Each reaction includes some reaction conditions (reagents, solvents, steps/stages, etc.), a link to at least one associated reference to a journal article or patent, and a link to find similar reactions. Some reactions also include more detailed experimental procedures.

 

The Retrosynthesis Planner does just that: helps you to create synthesis plans for substances in the Reaxys reactions database. For more information on how the Synthesis Planner works, consult this step-by-step tutorial and video.

Reaxys has provided a series of workflow-based tutorials and video tutorials.

Contact Teri Vogel (tmvogel@ucsd.edu) if you have questions about using Reaxys, or want to set up a training consultation.