Getting the Most Out of SciFinder-n: Reaction Searching

Searching Reactions by Name, Registry Number, Reaction Number, or Document Identifier

You can search reactions by entering a substance name, CAS registry number, CAS reaction number, or a document identifier including patent number, accession number, PubMed ID number, or CAS accession number. The text query must match the identifier in the result exactly. For more details on Reaction text queries, see this help page.

Searching Reactions by Chemical Structure

To search reactions by structure, click on the Draw button in the search field while on the Reactions search page.

Draw or import the chemical structure in CAS Draw or ChemDoodle. For more information about searching with structures, click here.

Once drawn, the structure will show up below the search bar and can be removed or edited. Click the magnifying glass to search.

The Reaction search results can be refined with various filters including substance role (product, reactant, reagent, catalyst, etc.), yield, number of steps, non-participating functional groups, experimental protocols and more.

Retrosynthesis Planning

The SciFinderⁿ retrosynthesis planner uses an advanced retrosynthetic engine to construct routes to desired compounds consisting of experimental and predicted reaction steps from 121 million reactions in the CAS collection amassed over 110 years of chemistry research, according to a CAS press release. Note: Retrosynthesis plans expire 90 days after the date they are first generated.

To start a retrosynthesis, import or draw the substance that you wish to synthesize after clicking on the Retrosynthetic Analysis button from the home page.

Then click Start Retrosynthetic Analysis.

Next, choose your desired options for synthetic depth, the types of predicted reactions, and the cost limit of the starting materials. You can also choose whether to break or protect specific bonds. After choosing the options, click on Create Retrosynthesis Plan. This step can take some time, but there is an option to set an email alert when it is finished.

Once the plan is generated, you can view and edit the synthesis plan, as well as view information about each experimental or predicted step. For more details on the Retrosynthesis Plan Page, see this help guide.