Search results for " pKa"

showing 2 items of 2 documents

Systematic study of the physicochemical properties of a homologous series of aminobisphosphonates

2012

ABSTRACT: Aminobisphosphonates, e.g., alendronate and neridronate, are a well known class of molecules used as drugs for various bone diseases. Although these molecules have been available for decades, a detailed understanding of their most important physicochemical properties under comparable conditions is lacking. In this study, ten aminobisphosphonates, H2N(CH2)nC(OH)[P(O)(OH)2]2, in which n = 2-5, 7-11 and 15 have been synthesized. Their aqueous solubility as a function of temperature and pH, pKa-values, thermal stability, IR absorptions, and NMR spectral data for both liquid (1H, 13C, 31P-NMR) and solid state (13C, 15N and 31P-CPMAS NMR) were determined. Peer reviewed

Magnetic Resonance Spectroscopy116 Chemical sciencesSolid-statePharmaceutical Sciencephysicochemical properties010402 general chemistry01 natural sciencesArticleAnalytical Chemistrylcsh:QD241-441Homologous serieschemistry.chemical_compoundlcsh:Organic chemistryComputational chemistrybisphosphonates; aqueous solubility; pKa; physicochemical propertiesaqueous solubilityDrug DiscoveryAqueous solubilityMoleculeOrganic chemistrypKaThermal stabilityPhysical and Theoretical ChemistrySolubilitySpectral datata116bisphosphonatesAlendronateDiphosphonates010405 organic chemistryChemistryOrganic ChemistryTemperaturebisphosphonates aqueous solubility pKa physicochemical propertiesWaterNuclear magnetic resonance spectroscopyHydrogen-Ion Concentration0104 chemical sciences3. Good healthSolubilityChemistry (miscellaneous)Molecular Medicine
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Theoretical Determination of the pK a Values of Betalamic Acid Related to the Free Radical Scavenger Capacity: Comparison Between Empirical and Quant…

2015

Health benefits of dietary phytochemicals have been suggested in recent years. Among 1000s of different compounds, Betalains, which occur in vegetables of the Cariophyllalae order (cactus pear fruits and red beet), have been considered because of reducing power and potential to affect redox-modulated cellular processes. The antioxidant power of Betalains is strictly due to the dissociation rate of the acid moieties present in all the molecules of this family of phytochemicals. Experimentally, only the pK a values of betanin were determined. Recently, it was evidenced it was evidenced as the acid dissociation, at different environmental pHs, affects on its electron-donating capacity, and fur…

AntioxidantPyridinesmedicine.medical_treatmentBetalainsHealth Informatics010402 general chemistry01 natural sciencesGeneral Biochemistry Genetics and Molecular BiologyAcid dissociation constantAntioxidantschemistry.chemical_compoundComputational chemistryBetalamic Acid antioxidants pKa predictions empirical methods DFTmedicineOrganic chemistryA valueMoleculeBetaninQuantum chemical010405 organic chemistryFree Radical ScavengersFree radical scavengerSettore CHIM/08 - Chimica Farmaceutica0104 chemical sciencesComputer Science ApplicationschemistryModels ChemicalBetalamic acid
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