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Tautobase: An Open Tautomer Database.

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|January 23, 2020
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Summary
This summary is machine-generated.

Researchers developed Tautobase, the first open-source database of measured tautomer ratios. This resource aids theoretical studies on tautomers, addressing a gap in publicly available data for chemical research.

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Area of Science:

  • Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • Decades of research exist on acid dissociation constants (pKa) and tautomer ratios.
  • Predicting tautomer ratios theoretically is challenging due to limited experimental data.
  • A lack of extensive, publicly available databases for measured tautomeric ratios hinders theoretical studies.

Purpose of the Study:

  • To present Tautobase, the first comprehensive open-source database of measured tautomer ratios.
  • To provide a valuable resource for researchers studying tautomers, particularly those focused on theoretical aspects.
  • To consolidate existing data on tautomeric equilibria, primarily in aqueous solutions.

Main Methods:

  • Compilation of experimentally measured tautomer ratios.
  • Inclusion of estimated tautomer ratios.
  • Data organized into unique tautomer pairs.

Main Results:

  • Tautobase contains 1680 unique tautomer pairs.
  • The database primarily includes data for aqueous solvents, with some nonaqueous solvent data.
  • It represents the most extensive collection of measured tautomer ratios to date.

Conclusions:

  • Tautobase addresses the critical need for accessible tautomer ratio data.
  • The database will facilitate and advance theoretical studies on tautomerism.
  • This open-source resource supports the broader scientific community in chemical research.