Month: April 2022

Reference of Cupric bromide. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Cupric bromide, is researched, Molecular Br2Cu, CAS is 7789-45-9, about A theoretical approach to demystify the role of copper salts and O2 in the mechanism of C-N bond cleavage and nitrogen transfer. Author is Ghosh, Boyli; Banerjee, Ambar; Roy, Lisa; Manna, Rabindra Nath; Nath, Rounak; Paul, Ankan.

CN bond scission can be a potential avenue for functionalization of chem. bonds. Primarily, rupture of CN bonds in organonitriles are accomplished by protonation, reductive cleavage and metathesis techniques to furnish metal nitride moieties suitable to execute nitrogen transfer reactions. We have conducted an extensive computational study, using d. functional theory (DFT), to unravel the intricate mechanistic pathways traversed in the copper-promoted CN bond cleavage of coordinated cyanide anion under a dioxygen atm., which enables a nitrogen transfer to various aldehydes. Furthermore, detailed electronic structure anal. of the intermediates and the transition states along with the mechanistic corridors using ab initio multireference CASSCF calculations for two different copper promoters, CuCN and CuBr2, revealed that in both cases radical based pathways are operative, which is in sound agreement with the exptl. findings. This is a unique instance of oxygen activation mechanism which is initiated by single electron transfer from the carbon center of the nitrile moiety; whereas the major driving force of this mechanism is CuII/I redox cycle operating on the metal center. Our study revealed that the copper salts act as the “”electron pool”” in this unique nitrogen transfer reaction forming aryl nitrile from aryl aldehydes.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Anomalous high reactivity of formyl and acetone ketyl radicals with uracil and its derivatives, published in 1998-05-08, which mentions a compound: 1194-22-5, Name is 6-Hydroxy-2-methylpyrimidin-4(3H)-one, Molecular C5H6N2O2, Related Products of 1194-22-5.

CO2·- and (CH3)2·COH radicals apparently react with uracil and its derivatives, containing two carbonyl groups, with high rate constants (k=1010 dm3 mol-1 s-1). Various mechanistic aspects of such reactions have been probed. The effect of pH and buffer concentration on the initial formation of absorbance points to some keto-enol tautomerism-type fast-reaction between OH- and the substrate, followed by a slower relaxation to the original equilibrium The radical anions of these compounds react with Me viologen mainly via an electron transfer reaction with a high rate constant value (4-9)×109 dm3 mol-1 s-1.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Name: Ethyl 3-bromo-2-oxopropanoate. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about Bio-Fe3O4-MNPs catalyzed green synthesis of pyrrolo[2,1-a]isoquinoline derivatives using isoquinolium bromide salts: study of antioxidant activity. Author is Abbasi, Maryam; Zamani Hargalani, Fariba; Afrashteh, Siavash; Rostamian, Rezvaneh.

A novel, one-pot, efficient procedure with high yield for the synthesis of pyrrolo[2,1-a]isoquinoline derivatives I [R = ethoxycarbonyl, 4-methylphenyl, 4-bromophenyl, etc.; R1 = ethoxycarbonyl, 4-methylphenyl, 4-methoxyphenyl] using multi-component reaction of isoquinoline, alkyl bromides and triphenylphosphine in the presence of Fe3O4-MNPs as catalyst under solvent-free conditions at room temperature was investigated. This study highlighted an easy, simple, rapid and clean method for the preparation of pyrrolo[2,1-a]isoquinoline derivatives The Fe3O4-MNPs in these reactions were produced employing a green procedure by reduction of ferric chloride solution with pomegranate peel water extract Addnl., antioxidant activity was studied for the some newly synthesized compounds such as I [R1 = ethoxycarbonyl; R = ethoxycarbonyl, 4-methoxyphenyl, 4-methylphenyl, 4-bromophenyl]using the DPPH radical trapping and reducing potential of ferric ion experiments and comparing the results with the results of synthetic antioxidants (2-tert-butylhydroquinone, TBHQ; butylated hydroxytoluene, BHT). As a result, compounds [R1 = ethoxycarbonyl; R = ethoxycarbonyl, 4-methoxyphenyl, 4-methylphenyl, 4-bromophenyl] show trace DPPH radical trapping and excellent reducing power of ferric ion.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Ejaz, Saima; Nadeem, Humaira; Paracha, Rehan Zafar; Sarwar, Sadia; Ejaz, Sadaf published the article 《Designing, synthesis and characterization of 2-aminothiazole-4-carboxylate Schiff bases; antimicrobial evaluation against multidrug resistant strains and molecular docking》. Keywords: Escherichia Staphylococcus Candida aminothiazole antimicrobial mol docking; 2-Aminothiazole; Antifungal activity; Antimicrobial evaluation; Minimum inhibitory concentration; Molecular docking; Schiff bases.They researched the compound: Ethyl 3-bromo-2-oxopropanoate( cas:70-23-5 ).Reference of Ethyl 3-bromo-2-oxopropanoate. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:70-23-5) here.

Background: 2-Aminothiazoles are significant class of organic medicinal compounds utilized as starting material for the synthesis of diverse range of heterocyclic analogs with promising therapeutic roles as antibacterial, antifungal, anti-HIV, antioxidant, antitumor, anthelmintic, anti-inflammatory & analgesic agents. Exptl.: Eight compounds 1a, 2a-2g were synthesized and characterized by FTIR and NMR (1H and 13C). Evaluation of antibacterial potential against multi-drug resistant clin. isolates was performed and min. inhibitory concentration (MIC) values were determined Antifungal activity was also performed. Protein-ligand interactions of compounds with target enzyme were evaluated through docking studies. Results: Resistance profiling of bacterial clin. isolates (MDRs) depicted that some standard drugs used were not active against these MDRs while our synthesized compounds showed good MIC values. Among all the synthesized compounds, 2a and 2b showed significant antibacterial potential towards gram-pos. Staphylococcus epidermidis and gram-neg. Pseudomonas aeruginosa at MIC 250 μg/mL and 375 μg/mL resp. Likewise, compound 2d and 2g exhibited inhibitory potential against gram-pos. Staphylococcus aureus and gram-neg. Escherichia coli at MIC values of 250 and 375 μg/mL resp. Compound 2b showed maximum antifungal potential against Candida glabrata (ATCC 62934) with a zone of inhibition 21.0 mm as compared to the reference drug nystatin which showed lesser antifungal potential with a zone of inhibition of 19.1 mm. Candida albicans (ATCC 60387) showed maximum sensitivity to compound 2a with a zone of inhibition 20.0 mm. Its antifungal activity is more in comparison to reference drug nystatin with exhibited the zone of inhibition of 19.3 mm. Designed compounds were docked with the target enzyme UDP-N-acetylmuramate/L-alanine ligase. The compound 2b showed highest binding affinity (- 7.6 kcal/mol). Conclusions: The synthesized compounds showed moderate to significant antibacterial and antifungal potential. It is clear from the binding affinities that compounds having hydroxyl group substituted on benzene ring possess strong binding affinity as compared to other analogs. These designed compounds could be considered to act as antagonists against target UDP-N-acetylmuramate/L-alanine ligase.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 67914-60-7, is researched, Molecular C12H16N2O2, about Synthesis of preladenant, the main research direction is preladenant condensation ultrasound.SDS of cas: 67914-60-7.

An intermediate, 1-(4′-methoxyethoxyl phenyl) piperazine (III), was synthesized from 1-(4′-hydroxylphenyl)-piperazinyl ethanone (I) via etherification and hydrolysis. Another intermediate (VII) with a nitrogen condensed ring was prepared from Me furan-2-carboxylate (IV) by acylation, ring-closure and halogenation. Finally, Preladenant was prepared from the two intermediates by condensation reaction. FTIR, 1HNMR and ESI-MS were employed to characterize these intermediates and the target compound Through common synthetic method, the yields of these 6 steps are 99.0%, 95.4%, 98.0%, 78.9%, 86.9% (calculated by Cl) and 52.5%, resp. To obtain a higher total yield, ultrasonic was used in the last condensation reaction. The results show that the condensation yield reached 85.4% when the reaction conditions were as follows: the ultrasonic power (150 W), the molar ratio of intermediate III to VII (1.2: 1), solvent (DMSO), acid-bonding agent (Na2CO3), reaction temperature (90°C) and reaction time (1.5 h). The yield of the condensation is greatly increased by ultrasonic method.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Kinetic and spectral investigation of the electron and hydrogen adducts of dihydroxy- and dimethyl-substituted pyrimidines: A pulse radiolysis and product analysis study.COA of Formula: C5H6N2O2.

The reactions of hydrated electrons (eaq-) and hydrogen atoms (H•) with 4,6-dihydroxy-2-methylpyrimidine (DHMP), 2,4-dimethyl-6-hydroxypyrimidine (DMHP), 5,6-dimethyluracil (DMU) and 6-methyluracil (MU) were studied at different pH values using pulse radiolysis. The second-order rate constants obtained for the reaction of eaq- with these systems are in the range (5-10) × 109 dm3 mol-1 s-1 at near, neutral pH. At basic pH, the rate constant values were considerably reduced owing to the electrostatic effect between eaq- and pyrimidine anion. The transient absorption spectra of the electron adducts have distinct absorption maxima at around 300-320 nm. The initial spectrum in the case of DHMP at pH 4.5 was found to undergo a first-order transformation. Based on the spectral characteristics and the yields of methylviologen radical cation (MV.+) resulted from the electron transfer reaction between the electron adducts and MV2+, it is proposed that a protonated (at oxygen) electron adduct of DHMP is initially formed which undergoes a proton- and phosphate-catalyzed transformation to form a reducing C(5) protonated C(6)-yl radical. Such preferential protonation at C(5) is predominant only with dihydroxypyrimidine systems. At pH 9 and 13, formation of a radical monoanion of DHMP (pKa ≥ 13) is proposed. The possible attack of eaq- is proposed to be at N(1) or N(3) of DMHP. The resulting electron adduct has a pKa value around 6.0. Similar properties for the electron adducts of DMU and MU [electron attack at O(4)] are proposed. The second-order rate constants for H. with DHMP, DMHP, DMU and MU were in the range (1.7-28) × 108 dm3 mol-1 s-1. The hydrogen adduct spectra were generally identified as their absorption maxima at 310-380 and 460-510 nm. Formation of C(5)-protonated C(6)-yl radical, the same radical that formed after the H+-and phosphate-catalyzed transformation of the electron adduct, is proposed for DHMP. The possibility of the formation of C(5)-yl and C(6)-yl H adducts of DMHP, DMU and MU is discussed. High-performance liquid chromatog. coupled with electrospray mass spectrometry (HPLC-ES-MS) has been used to qual. analyze the products obtained from the reaction of eaq- with DHMP and DMHP and the results revealed that the products are mainly derived from the C(5) protonated C(6)-yl radicals via its disproportionation and dimerization reaction. A possible reaction mechanism is proposed for the product formation.

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Oxazolidine – Wikipedia,
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The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Cupric bromide( cas:7789-45-9 ) is researched.COA of Formula: Br2Cu.Fuqha, Muheeb; Awwadi, Firas F.; Haddad, Salim F.; Al-Zaqri, Nabil; Alharthi, Fahad A.; Suleiman, Mohammed; Zarrouk, Abdelkader; Boshaala, Ahmed M.; Warad, Ismail published the article 《Design, XRD/HSA-interactions, spectral, thermal, Solvatochromism and DNA-binding of two [Cu(phen)(triene)]Br2 complexes: Experimental and DFT/TD-DFT investigations》 about this compound( cas:7789-45-9 ) in Journal of Molecular Structure. Keywords: crystal structure copper phen diethelenetriamine complex; copper phen diethelenetriamine dipropylenetriamine preparation DFT DNA binding. Let’s learn more about this compound (cas:7789-45-9).

Two dicationic Cu(II) complexes of [Cu(phen)(NNN)]Br2 (1-2) general formula [phen = 1,10-phenanthroline, NNN = diethylenetriamine (dien) 1 and dipropylenetriamine (dipn) 2], were synthesized in very good yields. The two complexes were characterized via UV-visible, CHN-EA, MS, FTIR, thermal, and x-ray crystallog. techniques. XRD data for 1 showed a distorted square pyramidal Cu(II) ions geometry center with three uncoordinated H2O mols. TGA were performed to evaluate the interactions strength and found to support the XRD mol. interactions results. The time-dependent d. functional theory (TD-DFT) and electron transfer processes were modeled, and consequently the absorption maxima around 610 and 280 nm were attributed to d-d and Phen(π)→Phen(π*) transitions. Pos. Gutmann’s solvatochromism behavior of both complexes were recorded. Also, the ability of the two complexes for DNA binding was evaluated via absorption studies in the visible region showing high Kb constant values.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 5451-40-1, is researched, Molecular C5H2Cl2N4, about Development of a quinolinium/cobaloxime dual photocatalytic system for oxidative C-C cross-couplings via H2 release, the main research direction is quinoline photocatalyst oxidative cross coupling Minisci alkylation photocyclization.Synthetic Route of C5H2Cl2N4.

Designing mol. photocatalysts for potent photochem. reactivities ranks among the most challenging but rewarding endeavors in synthetic photochem. Herein, we document a quinoline-based organo-photoredox catalyst, 2,4-bis(4-methoxyphenyl)quinoline (DPQN2,4-di-OMe), that could be assembled via the facile aldehyde-alkyne-amine (A3) couplings. Unlike the reported photocatalysts, which impart their photoreactivities as covalently linked entities, our mechanistic studies suggested a distinct proton activation mode of DPQN2,4-di-OMe. Simply upon protonation, DPQN2,4-di-OMe could reach a highly oxidizing excited state under visible-light irradiation (E*1/2 = +1.96 V vs a standard calomel electrode, SCE). On this basis, the synergistic merger of DPQN2,4-di-OMe and cobaloxime formulated an oxidative cross-coupling platform, enabling the Minisci alkylation and various C-C bond-forming reactions with a diverse pool of radical precursors in the absence of chem. oxidants. The catalytic loading of DPQN2,4-di-OMe could be minimized to 0.025 mol % (TON = 3360), and a polymer-supported photocatalyst, DPQN2,4-di-OR@PS, was prepared to facilitate catalyst recycling (at a 0.50 mmol % loading and up to five times without significant loss of photosynthetic efficiency).

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Product Details of 288-42-6. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Biomaterials from the sea: Future building blocks for biomedical applications. Author is Wan, Mei-chen; Qin, Wen; Lei, Chen; Li, Qi-hong; Meng, Meng; Fang, Ming; Song, Wen; Chen, Ji-hua; Tay, Franklin; Niu, Li-na.

A review. Marine resources have tremendous potential for developing high-value biomaterials. The last decade has seen an increasing number of biomaterials that originate from marine organisms. This field is rapidly evolving. Marine biomaterials experience several periods of discovery and development ranging from coralline bone graft to polysaccharide-based biomaterials. The latter are represented by chitin and chitosan, marine-derived collagen, and composites of different organisms of marine origin. The diversity of marine natural products, their properties and applications are discussed thoroughly in the present review. These materials are easily available and possess excellent biocompatibility, biodegradability and potent bioactive characteristics. Important applications of marine biomaterials include medical applications, antimicrobial agents, drug delivery agents, anticoagulants, rehabilitation of diseases such as cardiovascular diseases, bone diseases and diabetes, as well as comestible, cosmetic and industrial applications.

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Oxazolidine – Wikipedia,
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Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Nickel-Catalyzed Deoxygenative Deuteration of Aryl Sulfamates.Name: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone.

The nickel-catalyzed deoxygenative deuteration of aryl/heteroaryl sulfamates was developed, and the effective incorporation of deuterium into a variety of aromatic compounds was achieved with sufficient catalytic efficiency and high deuteration degree. This process tolerated reducible functional moieties and heterocyclic structures. Addnl., a double introduction of deuterium also successfully gave a desired product with a high yield and deuterium content.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem