Multiple Dissociation Constants of the Intepirdine Hydrochloride Using Regression of Multiwavelength Spectrophotometric pH-Titration Data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F18%3A39913009" target="_blank" >RIV/00216275:25310/18:39913009 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molliq.2018.04.056" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2018.04.056</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2018.04.056" target="_blank" >10.1016/j.molliq.2018.04.056</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multiple Dissociation Constants of the Intepirdine Hydrochloride Using Regression of Multiwavelength Spectrophotometric pH-Titration Data

Popis výsledku v původním jazyce

Spectrophotometric and potentiometric pH-titrations of the Neurotransmitter Intepirdine hydrochloride INN·HCl for three dissociation constants determination were compared. A nonlinear regression of the pH-spectra (REACTLAB, SQUAD84) and of the pH-titration curve (ESAB) determined three multiple dissociation constants. A sparingly soluble neutral molecule LH of INN·HCl was capable of protonation to form the still soluble three cations LH2+, LH32+ and LH43+ in pure water. Although the change of pH somewhat less affected changes in the chromophore, three consecutive thermodynamic dissociation constants were estimated pKTa1 = 5.64, pKTa2= 7.31, pKTa3=8.85 at 25 °C and pKTa1= 5.51, pKTa2 = 7.15, pKTa3= 8.77 at 37 °C. The graph of molar absorption coefficients of variously protonated species according to wavelength shows that the spectrum of species LH2+ and LH vary in colour, while protonation of chromophore LH2+ to LH32+ and LH43+ has less influence on chromophores in Intepirdine hydrochloride molecule. As the spectral response on the chromophore in the INN·HCl molecule is not large, it was necessary to test a reliability whether it is possible to estimate the dissociation constants even fromsuch small spectrum changes. Three multiple thermodynamic dissociation constants of 3×10−4M INN·HCl were determined by the regression analysis of potentiometric titration curves pKTa1=5.14, pKTa2=8.38, pKTa3=9.33 at25 °C and pKTa1=5.17, pKTa2=8.31, pKTa3=9.07 at 37 °C. The macro-dissociation constants of INN·HCl were estimated according to the chemical structure analyzed by two pKa predictors, the MARVIN and ACD/Percepta programs. The resulting protonation scheme of INN·HCl was suggested.

Název v anglickém jazyce

Multiple Dissociation Constants of the Intepirdine Hydrochloride Using Regression of Multiwavelength Spectrophotometric pH-Titration Data

Popis výsledku anglicky

Spectrophotometric and potentiometric pH-titrations of the Neurotransmitter Intepirdine hydrochloride INN·HCl for three dissociation constants determination were compared. A nonlinear regression of the pH-spectra (REACTLAB, SQUAD84) and of the pH-titration curve (ESAB) determined three multiple dissociation constants. A sparingly soluble neutral molecule LH of INN·HCl was capable of protonation to form the still soluble three cations LH2+, LH32+ and LH43+ in pure water. Although the change of pH somewhat less affected changes in the chromophore, three consecutive thermodynamic dissociation constants were estimated pKTa1 = 5.64, pKTa2= 7.31, pKTa3=8.85 at 25 °C and pKTa1= 5.51, pKTa2 = 7.15, pKTa3= 8.77 at 37 °C. The graph of molar absorption coefficients of variously protonated species according to wavelength shows that the spectrum of species LH2+ and LH vary in colour, while protonation of chromophore LH2+ to LH32+ and LH43+ has less influence on chromophores in Intepirdine hydrochloride molecule. As the spectral response on the chromophore in the INN·HCl molecule is not large, it was necessary to test a reliability whether it is possible to estimate the dissociation constants even fromsuch small spectrum changes. Three multiple thermodynamic dissociation constants of 3×10−4M INN·HCl were determined by the regression analysis of potentiometric titration curves pKTa1=5.14, pKTa2=8.38, pKTa3=9.33 at25 °C and pKTa1=5.17, pKTa2=8.31, pKTa3=9.07 at 37 °C. The macro-dissociation constants of INN·HCl were estimated according to the chemical structure analyzed by two pKa predictors, the MARVIN and ACD/Percepta programs. The resulting protonation scheme of INN·HCl was suggested.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

261

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

480-491

Kód UT WoS článku

000436222000050

EID výsledku v databázi Scopus

2-s2.0-85045688562