Electron impact mass spectrometry of some 2,4,6-substituted s-triazines. Effect of the ring size

Bončić-Caričić, Gordana A.; Tadić, Živorad D.; Jeremić, Danka

doi:10.1016/0020-7381(83)87231-3

Cited by 13 publications

(3 citation statements)

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“…The analysed compounds have been synthesized at the Faculty of Technology and Metallurgy, University of Belgrade, according to the procedure described in literature (15,16). The analysed set of compounds was selected for analysis so the influence of the constitutional isomerism on lipophilicity can be chemometrically estimated: the compounds 1 and 2, as well as the compounds 3 and 4 from the series 1 are structural isomers; also, the compounds from the series 2 contain the substituents from homologous series of cycloalkanes: cyclopentyl, cyclohexyl, cycloheptyl and cyclooctyl group, which is in this case interesting to compare the influence of the ring size on the lipophilicity and compare it to the lipophilicity of the compounds from the series 1 by using chemometric methods.…”

Section: The Series Of the Studied Triazine Derivativesmentioning

confidence: 99%

Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

et al. 2022

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In the present paper, the chemometric analysis, ranking and selection of the most suitable in silico lipophilicity parameters of eight alkyl and cycloalkyl s-triazine derivatives were carried out. The lipophilicity parameters were calculated using various computational approaches and computer programs. The conducted analysis is the basis for further studies aimed to define, compare and examine the influence of alkyl and cycloalkyl substituents, introduced in 6-chloro-1,3,5-triazine-2,4-diamine structure, on molecular lipophilicity and bioactivity. The chemometric methods used in the study are pattern recognition methods, such as hierarchical cluster analysis (HCA) and sum of ranking differences (SRD). The obtained ranking results indicate that the following in silico lipophilicity descriptors can be chosen as the most suitable for interpretation of lipophilicity of the studied series of s-triazine derivatives: AlogP, MlogP, WLOGP, logPKLOP and logPPHYS. The lipophilicity descriptor iLOGP was marked as the least suitable lipophilicity descriptor of the studied series of compounds. The ranking results were validated by 7-fold cross-validation approach and by comparison of ranks by random numbers (CRRN).

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Section: The Series Of the Studied Triazine Derivativesmentioning

confidence: 99%

Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

et al. 2022

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“…Supstance korišćene u ovom radu, derivati s-triazina, sintetisani su na Katedri za organsku hemiju Tehnološko-metalurškog fakulteta u Beogradu i nisu do sada poznati derivati s-triazina [16,17]. Uzorci su bili velike čistoće (prethodno proverena NMR i IR spektrima).…”

Section: Eksperimentalni Deounclassified

Application of lipophilicity parameters in QSRR analysis of newly synthesized s-triazine derivatives: Prediction of the retention behavior

Jevrić

Jovanović

Velimirović³

et al. 2011

Hem Ind

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Considerable attention has been paid to the analysis of chemicals in the s-triazine group, due to their widespread use in agricultural chemistry and their subsequent impact on biological systems. For initial chemical screening of the activity of newly synthesized compounds, it is recommended to determine their lipophilicity and physico-chemical property in relation to biological activity. Lipophilicity is difficult to quantify. The most widely accepted measure of lipophilicity is the octanol-water partition coefficient. Measurement of the octanol-water partition coefficients is achieved by an alternative method, i.e. reversed-phase liquid chromatography. Reversed-phase thin-layer chromatography (RP TLC) is a rapid method for the analysis of large number of s-triazine type compounds. Certain relationship between the structure of s-triazine compounds and their mobility on silica gel impregnated with paraffin oil have recently been demonstrated. The retention behavior of compounds in various chromatographic systems strongly depends on their physico-chemical properties. Recently, much effort was given in finding adequate mathematical model relating the retention of the given analyte to its physico-chemical and structural parameters (descriptors). These correlations are known as quantitative structure-retention relationships (QSRR), which offer a powerful tool for the prediction of separation behavior. The QSRR equations describing retention constants RM0, determined for different modifiers in mobile phase in terms of logarithms of n-octanol-water partition coefficients, were derived. The partition coefficients (AlogPs, AClogP, AB/logP, milogP, AlogP, MlogP, logPKowin, XlogP2, XlogP3, ACDlogP i ClogP) were calculated by application of different software packages. The goal of this paper was to select the logP data and TLC system that best characterize octanol/water partitioning and thus the lipophilicity of the investigated molecules

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“…In Figure 2 the representative structures of some groups of triazine derivatives are shown. The synthesis of triazine derivatives is a topic of various studies (12,13). Figure 3 shows the synthetic route of one of the most important group of the s-triazine herbicides: 2-chloro-4,6-bis(alkylamino)-s-triazines (14).…”

Section: Introductionmentioning

confidence: 99%

Insight in triazine chromatographic and microbiological analysis: A brief review

et al. 2022

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Triazine is the six-membered heterocyclic ring that contains three nitrogen?s instead of the carbon- hydrogen unit in the benzene. The triazine derivatives are very attractive from the perspective of agriculture, pharmacology and medicine for a long period of time. They possess a versatile pharmacophore which enables them to express diverse biological activities such as pesticidal, antibacterial, antifungal, antiendotoxin, antileishmanial, antitubercular and anticancer activity. This review represents a summarized report of the chromatographic and microbiological analysis of the triazine derivatives published in past five years.

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Electron impact mass spectrometry of some 2,4,6-substituted s-triazines. Effect of the ring size

Cited by 13 publications

References 0 publications

Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

Application of lipophilicity parameters in QSRR analysis of newly synthesized s-triazine derivatives: Prediction of the retention behavior

Insight in triazine chromatographic and microbiological analysis: A brief review

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