Category: bromides-buliding-blocks

Hernandez-Bravo, Raiza published the artcileExperimental and theoretical study on the effectiveness of ionic liquids as corrosion inhibitors, COA of Formula: C8H17Br, the publication is Computational & Theoretical Chemistry (2022), 113640, database is CAplus.

An exptl. and computational study, using a D. Functional Theory approach, was made about the anticorrosive effect of ionic liquids on hematite surfaces. Based on the hypothesis that adsorption is an initial step in the kinetics of corrosion, followed by electron transfer processes, adsorption energy calculations and corrosion rates are determined to investigate the effect as corrosion inhibitor of ionic liquids mols. Several, potential descriptors of the inhibitor performance, conceptualized as an electrochem. process, based on the frontier orbital theory were used to characterize the interactions that might inhibit the corrosion, including the energies of the highest occupied (E_LUMO) and lowest unoccupied (E_HOMO) MOs, the energy gap between orbitals, crossed energies differences between HOMO and LUMO of the intervening chem. species and the surface, electronegativity (χ), hardness (η), and number of transferred electrons (ΔN). The main conclusion is that although the adsorption energy is a key parameter in establishing a correlation between calculated parameters and the exptl. characterization of the ILs, the remaining chem. predictors also play an important role on the descriptions of activity corrosion, especially the electronegativity difference between surface and ILs, and the hardness of the IL.

Computational & Theoretical Chemistry published new progress about 111-83-1. 111-83-1 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 1-Bromooctane, and the molecular formula is C8H17Br, COA of Formula: C8H17Br.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Yu, Wan-Ning published the artcileEffect of elimination on antifouling and pH-responsive properties of carboxybetaine materials, Application In Synthesis of 56970-78-6, the publication is Chemical Communications (Cambridge, United Kingdom) (2017), 53(65), 9143-9146, database is CAplus and MEDLINE.

Carboxybetaine (CB)-based zwitterionic materials have attracted considerable attention due to their dual antifouling and functionalizable properties. In this communication, the elimination effect on the antifouling and pH-responsive properties of CB materials was investigated. We synthesize β- and α-substituted Me CB materials to investigate the occurrence of elimination in the ethylene intercharge arm in a harsh basic solution This work provides mol. understanding of a structure-property relationship of the CB moiety for material development.

Chemical Communications (Cambridge, United Kingdom) published new progress about 56970-78-6. 56970-78-6 belongs to bromides-buliding-blocks, auxiliary class Bromide,Carboxylic acid,Aliphatic hydrocarbon chain,Inhibitor, name is 3-Bromo-2-methylpropanoic acid, and the molecular formula is C12H10FeO4, Application In Synthesis of 56970-78-6.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Boyer, Joseph H. published the artcileNitrodibromoacetonitrile: an agent for bromination and for the formation of adducts formally derived from cyanonitrocarbene, SDS of cas: 594-81-0, the publication is Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1989), 1381-5, database is CAplus.

The reactions of nitrodibromoacetonitrile (NDBA) with alkenes, aromatic compounds, amines, and sulfides have been studied. Products were formally derived from bromine or nitrocyanocarbene except for bis(2-bromocyclohexyl)nitroacetonitrile, an adduct (2:1) obtained from cyclohexene and NDBA. 2,3-Dimethylbut-2-ene was converted into 3-cyano-4,4,5,5-tetramethyl-4,5-dihydroisoxazole 2-oxide and 2,3-dibromo-2,3-dimethylbutane. meso-1,2-Dibromo-1,2-diphenylethane was obtained from trans-stilbene. In a reaction catalyzed by copper, benzene and NDBA gave benzoyl cyanide. From anthracene, phenol, and cupric acetylacetonate, 9,10-dibromoanthracene, 4-bromophenol, and cupric bromoacetylacetonate were obtained, resp. Di-Me sulfide, tetrahydrothiophene, and triethylamine afforded the corresponding sulfonium and ammonium cyanomethylide derivatives and, with the latter, co-formation of triethylammonium bromide. Rationales for the reactions are discussed.

Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) published new progress about 594-81-0. 594-81-0 belongs to bromides-buliding-blocks, auxiliary class Bromide,Aliphatic hydrocarbon chain, name is 2,3-Dibromo-2,3-dimethylbutane, and the molecular formula is C6H12Br2, SDS of cas: 594-81-0.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Stones, Duane published the artcileModular solid-phase synthetic approach to optimize structural and electronic properties of oligo-boronic acid receptors and sensors for the aqueous recognition of oligosaccharides, COA of Formula: C12H16BBrO2, the publication is Chemistry – A European Journal (2004), 10(1), 92-100, database is CAplus and MEDLINE.

This article describes the design and optimization of the first entirely modular, parallel solid-phase synthetic approach for the generation of well-defined polyamine oligo-boronic acid receptors and fluorescence sensors for complex oligosaccharides. The synthetic approach allows an effective building of the receptor polyamine backbone, followed by the controlled diversification of the amine benzylic side chains. This approach enabled the testing, in a modular fashion, of the effect of different aryl-boronic acid units substituted with un-encumbering para electron-withdrawing or electron-donating groups. The feasibility of this approach toward automated synthesis was also investigated with the assembly of a sub-library of receptors by means of the Irori MiniKan technol. Several sub-libraries of anthracene-capped sensors containing two or three aryl-boronic acids were synthesized, and their binding to a series of model disaccharides was examined in neutral aqueous media. The calculation of association constants by fluorescence titrations confirmed that subtle changes in the structures of the inter-amine spacers in the polyamine backbone can have a significant effect on the stability of the resulting complexes. Most importantly, this study led to the determination of the preferred electronic characteristics for the aryl-boronate units, and suggests that a new generation of receptors containing very electron-poor aryl-boronic acids could lead to a significant improvement of binding affinities.

Chemistry – A European Journal published new progress about 166821-88-1. 166821-88-1 belongs to bromides-buliding-blocks, auxiliary class Bromide,Boronic acid and ester,Benzyl bromide,Benzene,Boronic Acids,Boronic acid and ester, name is 2-(2-(Bromomethyl)phenyl)-5,5-dimethyl-1,3,2-dioxaborinane, and the molecular formula is C7H5Br2F, COA of Formula: C12H16BBrO2.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Bielefeld, Jens published the artcileHydroaminoalkylation of Allenes, Related Products of bromides-buliding-blocks, the publication is Synlett (2019), 30(8), 967-971, database is CAplus.

The first examples of early-transition-metal-catalyzed hydroaminoalkylation reactions of allenes are reported. Initial studies performed with secondary aminoallenes led to the identification of a suitable titanium catalyst and revealed that under the reaction conditions, the initially formed hydroaminoalkylation products undergo an unexpected titanium-catalyzed rearrangement to form the thermodynamically more stable allylamines. The assumption that this rearrangement involves a reactive allylic cation intermediate provides a simple explanation of the fact that no successful early-transition-metal-catalyzed hydroaminoalkylations of allenes have previously been reported. As a result of the generation of the corresponding cation, the titanium-catalyzed intermol. hydroaminoalkylation of propa-1,2-diene unexpectedly gives an aminocyclopentane product formed by incorporation of two equivalent of propa-1,2-diene.

Synlett published new progress about 81216-14-0. 81216-14-0 belongs to bromides-buliding-blocks, auxiliary class Linker,PROTAC Linker, name is 7-Bromohept-1-yne, and the molecular formula is C7H11Br, Related Products of bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Mitrofanov, Alexander published the artcileStructural and Electrochemical Studies of Copper(I) Complexes with Diethoxyphosphoryl-1,10-phenanthrolines, COA of Formula: C30H24BrCuN2P, the publication is European Journal of Inorganic Chemistry (2014), 2014(21), 3370-3386, database is CAplus.

Two series of copper(I) complexes with diethoxyphosphoryl-substituted 1,10-phenanthroline ligands were synthesized and characterized in the solid state and in solution The first comprised mixed-ligand Cu^I complexes with phenanthroline and triphenylphosphine. The second series includes bis-chelates with two phenanthroline ligands. According to the x-ray data for the six complexes, the ditopic phenanthroline ligands exhibit bidentate coordination to the copper(I) atom through two nitrogen atoms in both series. Solution equilibrium involving different phenanthroline copper(I) species were studied by ¹H and ³¹P NMR spectroscopy, electrochem., and spectroelectrochem. The solution speciation of these labile complexes is different for these two series and depends on the nature of solvent and the location of the phosphorus substituent on the phenanthroline backbone. Coordinating solvents can replace a bromide, triphenylphosphine, and even a phenanthroline ligand in the inner coordination sphere of the metal center. Copper(I) complexes with α-substituted phenanthrolines easily dissociate even in noncoordinating solvents such as CH₂Cl₂ and CHCl₃. Ligand-exchange reactions leading to less sterically hindered species were observed under the used solution conditions. The coordination mode of the phenanthroline chelators does not change under any of the used solution conditions, and binding of the phosphoryl group to the metal center was never observed by spectroscopic or spectroelectrochem. methods.

European Journal of Inorganic Chemistry published new progress about 25753-84-8. 25753-84-8 belongs to bromides-buliding-blocks, auxiliary class Copper, name is Bromo(1,10-phenanthroline)(triphenylphosphine)copper(I), and the molecular formula is C30H24BrCuN2P, COA of Formula: C30H24BrCuN2P.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Dalkas, Georgios A. published the artcileStudy of a lipophilic captopril analogue binding to angiotensin I converting enzyme, Recommanded Product: 3-Bromo-2-methylpropanoic acid, the publication is Journal of Peptide Science (2010), 16(2), 91-97, database is CAplus and MEDLINE.

Human ACE is a central component of the renin-angiotensin system and a major therapeutic target for cardiovascular diseases. The somatic form of the enzyme (sACE) comprises two homologous metallopeptidase domains (N and C), each bearing a zinc active site with similar but distinct substrate and inhibitor specificities. In this study, we present the biol. activity of silacaptopril, a silylated analog of captopril, and its binding affinity towards ACE. Based on the recently determined crystal structures of both the ACE domains, a series of docking calculations were carried out in order to study the structural characteristics and the binding properties of silacaptopril and its analogs with ACE. Copyright © 2009 European Peptide Society and John Wiley & Sons, Ltd.

Journal of Peptide Science published new progress about 56970-78-6. 56970-78-6 belongs to bromides-buliding-blocks, auxiliary class Bromide,Carboxylic acid,Aliphatic hydrocarbon chain,Inhibitor, name is 3-Bromo-2-methylpropanoic acid, and the molecular formula is C4H7BrO2, Recommanded Product: 3-Bromo-2-methylpropanoic acid.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Lambert, Joseph B. published the artcileInductive enhancement of aryl participation, Related Products of bromides-buliding-blocks, the publication is Journal of the American Chemical Society (1977), 99(9), 3059-67, database is CAplus.

Enhanced participation by an aryl group in solvolysis could be achieved by placing an electron-withdrawing substituent vicinal to the leaving group. Acetolysis of meso-1,4-diaryl-2,3-butanediyl ditosylates and of 1,4-diaryl-2-butyl tosylates, in which the aryl groups were substituted with p-OMe, p-Me, H, p-Cl, m-CF3 and p-NO2, was examined The 2nd tosylate group provided the inductive stimulus for increased aryl participation. Comparison of the monotosylate with the ditosylate showed that the proportion of aryl participation increased from 93-9% for p-OMe, from 66-99% for p-Me, from 35-94% for H, and from 0-68% for p-Cl. Thus an electron-withdrawing substituent vicinal to the leaving group made the aryl-participation pathway essentially exclusive for aryl groups with substituents with σ ≥0. Even for a substituent with a small neg. σ value, such as p-Cl, participation could be quite significant in the ditosylate series, while completely lacking in the monotosylate series.

Journal of the American Chemical Society published new progress about 1997-80-4. 1997-80-4 belongs to bromides-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Bromide,Benzene, name is 1-(2-Bromoethyl)-3-(trifluoromethyl)benzene, and the molecular formula is C9H8BrF3, Related Products of bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Smith, Davis E. published the artcileExploiting Atropisomerism to Increase the Target Selectivity of Kinase Inhibitors, Related Products of bromides-buliding-blocks, the publication is Angewandte Chemie, International Edition (2015), 54(40), 11754-11759, database is CAplus and MEDLINE.

Many biol. active mols. exist as rapidly interconverting atropisomeric mixtures Whereas one atropisomer inhibits the desired target, the other can lead to off-target effects. Herein, we study atropisomerism as a possibility to improve the selectivities of kinase inhibitors through the synthesis of conformationally stable pyrrolopyrimidines. Each atropisomer was isolated by HPLC on a chiral stationary phase and subjected to inhibitor profiling across a panel of 18 tyrosine kinases. Notably different selectivity patterns between atropisomers were observed, as well as improved selectivity compared to a rapidly interconverting parent mol. Computational docking studies then provided insights into the structure-based origins of these effects. This study is one of the first examples of the intentional preorganization of a promiscuous scaffold along an atropisomeric axis to increase target selectivity, and provides fundamental insights that may be applied to other atropisomeric target scaffolds.

Angewandte Chemie, International Edition published new progress about 89694-44-0. 89694-44-0 belongs to bromides-buliding-blocks, auxiliary class Bromide,Boronic acid and ester,Benzene,Ether,Boronic Acids,Boronic acid and ester, name is 2-Bromo-5-methoxybenzene boronic acid, and the molecular formula is C12H17NO2, Related Products of bromides-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary

Martins Alho, Miriam A. published the artcileAntiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones, Quality Control of 518-67-2, the publication is Bioorganic & Medicinal Chemistry (2014), 22(5), 1568-1585, database is CAplus and MEDLINE.

Protozoan parasites have been one of the most significant public health problems for centuries and several human infections caused by them have massive global impact. Most of the current drugs used to treat these illnesses have been used for decades and have many limitations such as the emergence of drug resistance, severe side-effects, low-to-medium drug efficacy, administration routes, cost, etc. These drugs have been largely neglected as models for drug development because they are majorly used in countries with limited resources and as a consequence with scarce marketing possibilities. Nowadays, there is a pressing need to identify and develop new drug-based antiprotozoan therapies. In an effort to overcome this problem, the main purpose of this study is to develop a QSARs-based ensemble classifier for antiprotozoan drug-like entities from a heterogeneous compounds collection. Here, the authors use some of the TOMOCOMD-CARDD mol. descriptors and linear discriminant anal. (LDA) to derive individual linear classification functions to discriminate between antiprotozoan and non-antiprotozoan compounds as a way to enable the computational screening of virtual combinatorial datasets and/or drugs already approved. Firstly, the authors construct a wide-spectrum benchmark database comprising of 680 organic chems. with great structural variability (254 of them antiprotozoan agents and 426 to drugs having other clin. uses). This series of compounds was processed by a k-means cluster anal. to design training and predicting sets. In total, seven discriminant functions were obtained, by using the whole set of atom-based linear indexes. All the LDA-based QSAR models show accuracies above 85% in the training set and values of Matthews correlation coefficients (C) vary from 0.70 to 0.86. The external validation set shows rather-good global classifications of around 80% (92.05% for best equation). Later, the authors developed a multi-agent QSAR classification system, in which the individual QSAR outputs are the inputs of the aforementioned fusion approach. Finally, the fusion model was used for the identification of a novel generation of lead-like antiprotozoan compounds by using ligand-based virtual screening of ‘available’ small mols. (with synthetic feasibility) in the authors’ ‘inhouse’ library. A new mol. subsystem (quinoxalinones) was then theor. selected as a promising lead series, and its derivatives subsequently synthesized, structurally characterized, and exptl. assayed by using in vitro screening that took into consideration a battery of five parasite-based assays. The chems. 7-Nitro-4-(5-piperidinopentyl)-3,4-dihydro-1H-quinoxalin-2-one hydrobromide (11), 4-(5-Azepanylpentyl)-7-nitro-3,4-dihydro-1H-quinoxalin-2-one hydrobromide (12) and 1-Methyl-7-nitro-4-(5-piperidinopentyl)-3,4-dihydro-1H-quinoxalin-2-one hydrobromide (16) are the most active (hits) against apicomplexa (sporozoa) and mastigophora (flagellata) subphylum parasites, resp. Both compounds depicted good activity in every protozoan in vitro panel and they did not show unspecific cytotoxicity on the host cells. The described tech. framework seems to be a promising QSAR-classifier tool for the mol. discovery and development of novel classes of broad-antiprotozoan-spectrum drugs, which may meet the dual challenges posed by drug-resistant parasites and the rapid progression of protozoan illnesses.

Bioorganic & Medicinal Chemistry published new progress about 518-67-2. 518-67-2 belongs to bromides-buliding-blocks, auxiliary class Other Aromatic Heterocyclic,Salt,Amine,Benzene, name is Dimidium bromide, and the molecular formula is C20H18BrN3, Quality Control of 518-67-2.

Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary