Journal of Computer-Aided Molecular Design

, Volume 28, Issue 10, pp 1031–1034 | Cite as

The IUPAC aqueous and non-aqueous experimental pKa data repositories of organic acids and bases

Article

Abstract

Accurate and well-curated experimental pKa data of organic acids and bases in both aqueous and non-aqueous media are invaluable in many areas of chemical research, including pharmaceutical, agrochemical, specialty chemical and property prediction research. In pharmaceutical research, pKa data are relevant in ligand design, protein binding, absorption, distribution, metabolism, elimination as well as solubility and dissolution rate. The pKa data compilations of the International Union of Pure and Applied Chemistry, originally in book form, have been carefully converted into computer-readable form, with value being added in the process, in the form of ionisation assignments and tautomer enumeration. These compilations offer a broad range of chemistry in both aqueous and non-aqueous media and the experimental conditions and original reference for all pKa determinations are supplied. The statistics for these compilations are presented and the utility of the computer-readable form of these compilations is examined in comparison to other pKa compilations. Finally, information is provided about how to access these databases.

Keywords

IUPAC pKa Database Aqueous pKa Non-aqueous pKa Organic acid Organic base pKa database pKa compilation pKa repository Experimental pKa 

Notes

Acknowledgments

The author would like to thank Peter Kenny, Andrew Grant, David Cosgrove, Thorsten Nowak, Anthony Nicholls, Joe Corkery, Huw Jones, Martin Harrison, Nicola Colclough, Philip Jewsbury, Andrew Poirrette, Neil Hales and Sandra McLaughlin for discussions, help and encouragement before and during the conversion of the IUPAC books into computer-readable form.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  1. 1.pKaData LimitedReephamUK

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