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Acid Dissociation Constants, Enthalpy, Entropy and Gibbs Energy of Bedaquiline by UV-Metric Spectral and pH-metric Analysis

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25530%2F21%3A39918434" target="_blank" >RIV/00216275:25530/21:39918434 - isvavai.cz</a>

  • Result on the web

    <a href="https://www.webofscience.com/wos/woscc/full-record/WOS:000625597900001" target="_blank" >https://www.webofscience.com/wos/woscc/full-record/WOS:000625597900001</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s10953-021-01055-w" target="_blank" >10.1007/s10953-021-01055-w</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Acid Dissociation Constants, Enthalpy, Entropy and Gibbs Energy of Bedaquiline by UV-Metric Spectral and pH-metric Analysis

  • Original language description

    Bedaquiline (trade name Sirturo) is an antibiotic used to treat pulmonary tuberculosis that is resistant to other antibiotics. The pH-spectrophotometric and pH-potentiometric titration allowed the measurement of two near successive and one distant dissociation constants. Bedaquiline neutral LH molecule was able to protonate and dissociate in pure water to form soluble particles L-, LH, LH2+, LH32+ and LH43+. In the pH range 2 to 7, three dissociation constants can be reliably estimated. REACTLAB (UV-metric spectral analysis): pKTa1 = 3.91(09), pKTa2 = 4.58(12) and pKTa3 = 5.26(07) at 25 °C and pKTa1 = 3.61(30), pKTa2 = 4.44(15) and pKTa3 = 5.54(33) at 37 °C. ESAB (pH-metric analysis): pKTa1 = 3.21(39), pKTa2 = 3.68(31) and pKTa3 = 5.21(42) at 25 °C and pKTa1 = 3.31(12), pKTa2 = 3.67(15) and pKTa3 = 5.73(08) at 37 °C. Molar enthalpy ΔH0, molar entropy ΔS0 and Gibbs free energy ΔG0 were calculated from the spectra using a dependence ln K to 1/T. The potentiometric data showed positive enthalpy ΔH0(pKa1) = 85.49 kJ·mol-1, ΔH0(pKa2) = 86.42 kJ·mol-1, ΔH0(pKa3) = 65.84 kJ·mol-1 and dissociation was endothermic. The entropy ΔS0 at 25 ° C was positive for 3 dissociation constants ΔS0(pKa1) = 217.47 J·mol-1, ΔS0(pKa2) = 204.87 J·mol-1, ΔS0(pKa3) = 92.63 J·mol-1 at 25 °C and proved irreversible dissociation.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10406 - Analytical chemistry

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2021

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Journal of Solution Chemistry

  • ISSN

    0095-9782

  • e-ISSN

  • Volume of the periodical

    50

  • Issue of the periodical within the volume

    3

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    25

  • Pages from-to

    315-339

  • UT code for WoS article

    000625597900001

  • EID of the result in the Scopus database