化合物的logppka的测量和使用指导.docVIP

pKa and LogP Measurements 页码，1/19 Introduction / pH / Activity / pH measurement / pKa / LogP / Partition Solvents / Use of LogP / Methods / Refs A guide to Log P and pKa measurements and their use By Mark Earll BSc(Hons) CChem MRSC (C) Copyright 1999-2006, All rights reserved. Return to Marks Analytical Chemistry Index Page Winner of ACD Labs Star Pick Award NB: You should have MDLs Chime installed to see these pages at their best! Disclaimer: This article is for guidance and educational purposes only. The author can accept no responsibility for loss or damage however caused. The author recommends that manufacturers advice be consulted exclusively when using any laboratory products. PREFACE TO 2006 REVISION: This page was written in 1999 and can be seen as summarising my practical knowledge of the field at that time. Things have moved on particularly in the area of high throughput measurements. For the latest in high throughput pKa and LogP measurements I suggest you contact Sirius Analytical Instruments and for high throughput permeability contact Pion Inc. I will continue to add things to this site on the use of physical chemistry measurements in QSAR modelling. Please see section 1.7. to 1.9. Table of Contents: z Introduction z Contents z Understanding pKa and Log P measurements. { The pH scale { Activity { Practical pH measurement { pKa or Dissociation Constant { Log P and Partition Coefficients { Choice of partition solvent { How are LogP results related to activity? { How are LogP results related to solubility? { What do LogP values mean in practice? z Measurement strategy z LogP/pKa measurement techniques { Aqueous Titration using Sirius instruments { Yesuda-Shedlovsky experiment { Ion Pair Log Ps { pKa by Manual Titration { pKa by U.V. Spectroscopy { pKa by Solubility Method { Filter Probe Measurements { Log D and Log P by Filter Probe Method { Log P by Shake Flask { Log P by HPLC z References z Appendix 1 - Calculating Log D and % ionised z