Pamela Oon
Application Specialist
[email protected]
SciFinder – For your Synthetic
Chemistry Research
CAS is a division of the American Chemical Society.
Copyright 2016 American Chemical Society. All rights reserved.
Agenda
• Overview of reaction information in SciFinder
• Different approaches to chemical reaction information starting from
– Explore References
– Explore Substances
• Different approaches to chemical reaction information starting from
– Explore Reactions
• SciPlanner
• Hands on session
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Examples of reaction search questions that SciFinder can help
answer
• Find recent articles on a reaction type (e.g., Suzuki coupling)
• Discover preparations/reactions for a specific compound
• Identify functional group transformations (e.g., selective reduction of nitro
groups to primary amines)
• Analyze what solvents/catalysts/reagents are being used
• Display reaction conditions and full experimental details
• Refine by number of steps, yield information, or reaction transformation
• Identify retrosynthesis pathways or suppliers for starting materials
• Read full-text experimental procedures from journals and paten
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SciFinder functionality provides options!
SciFinder Function
Use to Find..
Reaction information by searching on words
used by authors in titles and abstracts
Index Headings relating to reactions
References then Get Reactions
Substances then Get References
Substances then Get Reactions
Reactions using reaction structure searches
Specific information on reactions, e.g., yields
conditions, catalysts, solvents
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SciFinder searches the extensive reaction content of CASREACT®,
the world’s largest reaction database
• Extensive
– More than 76 million single- and multi- step reactions
– More than 14 million additional synthetic preparations
• Comprehensive
– Coverage from 1840 to present
– Including journals, patents, dissertations, evaluated reference works
– Synthetic information including natural products, organometallics, and biotransformation
reactions
• Current
– Updated daily
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SciFinder includes three main ways to get to reaction information
• Start with a Research Topic
– Find reactions using green flask for an individual answer
– Get Reactions for selected or complete answer set
• Start with a Substance Identifier
– Use green flask and select reaction role
– Use structure menu
• Synthesize this ...
• Get reactions where a substance is a ....
– Get Reactions button
• Start with a Reaction Structure
– Build structures for starting materials and products
– Map atoms in starting materials and products
– Mark bond site
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CAS enhances the title and abstract to provide more insight into
the novel information of a reference
Research Topic Explore delves into subject content of records
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Enhanced CAS title
Enhanced CAS Abstract
CA Concept Headings
Supplementary Terms
MEDLINE indexing
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Reference search : Find recent review articles on asymmetric
hydrogenation of alkenes
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SciFinder interprets the search and provides candidate answers
Benefit: SciFinder “smarts” provides sophisticated query interpretation to help
find answers you may not have explicitly searched for.
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Sort, Analyze, Refine and Categorize are fast and powerful
options for reviewing and identifying answers
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Select answers or further Analyze/Refine/Categorize
Note “breadcrumb” navigation
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Finding preparation information of a known compound (Ivacaftor)
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Start with a chemical name search in Explore Substances
Benefit: SciFinder provides options to search for substances by structure,
molecular formula, CAS Registry Number® , or chemical name.
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Substance context menu provides options for reaction
information
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Substance Detail provides similar options
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Reaction information from ‘Synthesize this’
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Explore Reactions from reaction structure
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Import reaction
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Identify the bond to be broken or formed
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Reaction search with starting molecule specified
• Use the reaction arrow to automatically assign reaction roles
• Use the atom mapping tool
CAS is a division of the American Chemical Society.
Copyright 2016 American Chemical Society. All rights reserved.
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Key reaction search features help target best results
• Sort, Refine, or Analyze
– Experimental Procedures
– Number of Steps
– Yield
• Refine by
– Reaction Classification
– Non-participating functional groups
• Analyze by catalyst, reagent, or solvent
• Group by Document or Transformation
• Build reactions schemes with SciPlanner
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SciPlanner provides an option for building reactions schemes,
storing information and sharing results
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Send reactions, substances and references to the SciPlanner library
Initiate searches from SciPlanner based on reaction participants
Merge reactions to build reactions schemes
Retrieve associated references for selected reactions and add to the scheme
Export and share SciPlanner contents
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SciPlanner
Benefit: Organize, manage, view, and share search results.
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Thank you!
[email protected]
+6596662551
Online training materials:
http://www.cas.org/training/scifinder
CAS is a division of the American Chemical Society.
Copyright 2016 American Chemical Society. All rights reserved.
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