PKa Databases

The ''blue book" compilations [154-158] are probably the most comprehensive sources of ionization constants collected from the literature (up to the end of 1970s). These are recommended for experts in the field. On the other hand, the ''red books" contain critically selected values [159]. The six-volume set has been put into electronic form in cooperation with NIST (National Institute of Standards and Technology), and is available at a very reasonable price [160]. A two-volume set of critically determined constants is available from Sirius Analytical Instruments Ltd., and covers molecules of particular interest to the pharmaceutical community [161,162]. In Section 3.8 at the end of this chapter, a list of ''gold standard" pKa values of mostly drug-like molecules is presented (see Table 3.1), with many of the values determined by the author since the early 1970s.

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