Category: oxazolidine

Wu, Yangbo; Zhang, Yuming; Ran, Chunhao; Lan, Jingbo; Bin, Zhengyang; You, Jingsong published the article 《Management of Locally Excited States for Purine-based TADF Emitters: A Method to Reduce Device Efficiency Roll-Off》. Keywords: locally excited purine based TADF emitter.They researched the compound: 2,6-Dichloropurine( cas:5451-40-1 ).Application In Synthesis of 2,6-Dichloropurine. 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:5451-40-1) here.

The programmed arylation of purine has been developed to construct a series of efficient thermally activated delayed fluorescent (TADF) materials. The corresponding organic light-emitting diodes (OLEDs) exhibit external quantum efficiency as high as 16.0% alongside small efficiency roll-off. Intriguingly, this work proves that the good management of localized states is an efficient way to reduce device efficiency roll-off and is crucial for the future design of high-performance OLEDs.

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Recommanded Product: 6-Hydroxy-2-methylpyrimidin-4(3H)-one. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about ESR studies of electron and hydrogen adducts of thymine and uracil and their derivatives and of 4,6-dihydroxypyrimidines in aqueous solution. Comparison with data from solid state. The protonation at carbon of the electron adducts.

The coupling constants of the radicals produced in aqueous solution by reaction of the hydrated electron with uracil and thymine and with their nucleosides and nucleotides were determined using the in situ radiolysis ESR method. From the coupling constants of these electron adducts it is evident that the unpaired spin d. at C(6) of the pyrimidine ring is much larger than that at C(5). Substitution with Me, carboxyl, or ribosyl groups at C(5), C(6), and N(1), resp., has little effect on the distribution of the unpaired spin. The splittings of the radicals measured in aqueous solution are very similar to those previously reported for the same radicals in the solid state, which shows that the latter data are of predictive value also for the aqueous phase. At pH 7 in the presence of phosphate the electron adducts are converted into 6-dihydropyrimidin-5-yl radicals by protonation on C(6). The protonation reaction has previously been observed to occur in the solid state. In comparison, the hydrogen atom reacts with uracil to give the 5-dihydro-6-yl radical. The uracil isomer 4,6-dihydroxypyrimidine, and its 2- and 5-Me derivative react with the hydrated electron to give delocalized radical anions, which on protonation by H+ are converted into the 5-dihydro-2-yl radicals. This conversion, which can also be catalyzed by phosphate, is more efficient than in the case of uracil. The hydrogen atom reacts with the 4,6-dihydroxypyrimidine system by addition at C(5) to give the same radical as that from the reaction with the hydrated electron followed by protonation. With the electron adduct of 4,6-dihydroxypyrimidine, a OH- catalyzed protonation by water on C(5) is observed

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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: 6-Hydroxy-2-methylpyrimidin-4(3H)-one( cas:1194-22-5 ) is researched.Quality Control of 6-Hydroxy-2-methylpyrimidin-4(3H)-one.Goh, Eun Mee; Kim, Hyoun-Soo published the article 《The scale up process improvement of 1,1-diamino-2,2-dinitroethane (DADNE)》 about this compound( cas:1194-22-5 ) in New Trends in Research of Energetic Materials, Proceedings of the Seminar, 13th, Pardubice, Czech Republic, Apr. 21-23, 2010. Keywords: explosive diaminodinitroethane synthesis scaleup safety. Let’s learn more about this compound (cas:1194-22-5).

1,1-Diamino-2,2-dinitroethane (DADNE) is a novel explosive with low sensitivity and high performance. The nitration process of 4,6-dihydroxy-2-Me pyrimidine was enhanced using organic solvent. The temperature of reaction in nitration step is preferably 20-40°. The reaction time of step is 2 h. After nitration process, for the hydrolysis of 4,6-dihydroxy-5,5-dinitro-2-dinitromethylene-2,5-dihydropyrimidine, wherein heating reactant is applies in the hydrolysis, thereby solving the safety problem while improving the reaction time of hydrolysis.

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Oxazolidine – Wikipedia,
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Name: Oxazole. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Concerted vs Nonconcerted Metalation-Deprotonation in Orthogonal Direct C-H Arylation of Heterocycles with Halides: A Computational Study. Author is Gandon, Vincent; Hoarau, Christophe.

A computational study on the base-assisted orthogonal C-H arylation of azoles with halides is reported. Although concerted metalation-deprotonation (CMD) is favored under acetate assistance at the C5 site that displays the best balance of nucleophilic and acidic character, the most acidic C2 site may be selectively targeted under carbonate assistance by taking advantage of a carbanionic-type (or non-concerted) metalation-deprotonation mechanism (nCMD). For the latter, several exptl. probes including base, ligand, and solvent effects have been collected in favor of an outer-sphere deprotonation process after the formation of a [(Ln)(N1-heteroaryl)PdArX] complex. However, no computational anal. of this fundamental elementary step has been so far provided. We have carried out a series of d. functional theory (DFT) calculations that delineate the structural and energetic aspects of the nCMD pathway. Starting with the oxa(thia)zole-4-carboxylates selected in our group to engineer the competitive C2 vs C5 arylation in azoles, we show that the energy barrier of the C2 anion generation is lying unexpectedly lower than the prior heterocycle coordination to Pd that is eventually identified as the rate-determining step. These calculations provide satisfactory explanations for the exptl. observations of the divergence between nCMD and CMD reactivity, and notably a lower barrier at the C2 site for the nCMD process. On the other hand, the nCMD process is ineffective at the C5 site. Evaluation of various azoles reveals that the nCMD mechanism at C2 is viable from the most acidic (benzo)oxazoles to moderately acidic (benzo)thiazoles, as well as weakly acidic imidazoles. In all cases, in accordance with previously reported exptl. data in orthogonal direct C-H arylation of azoles, the nCMD route is found energetically competitive to the CMD one at C5 for all azoles, except for imidazole which needs stronger basic conditions than simple carbonate assistance. Addnl., the acetate ligand, which is the base of choice for CMD, was found inefficient for nCMD and the comparative performance of acetate vs carbonate to assist CMD in the azole series reveals also considerable changes from electronically close but environmentally divergent C5-H vs C2-H bonds.

There is still a lot of research devoted to this compound(SMILES：O1C=NC=C1)Name: Oxazole, and with the development of science, more effects of this compound(288-42-6) can be discovered.

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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Cupric bromide(SMILESS: [Cu+2].[Br-].[Br-],cas:7789-45-9) is researched.Name: Oxazole. The article 《Elemental mercury removal from simulated coal-fired flue gas by modified tonstein in coal seam》 in relation to this compound, is published in Fuel. Let’s take a look at the latest research on this compound (cas:7789-45-9).

Tonstein in coal seam (TCS) is a kind of mining solid waste, which was developed to a novel adsorbent (CuBr2-TCS) by using copper bromide modification. In this paper, CuBr2-TCS was subjected to elemental mercury (Hg0) removal experiment in simulated coal-fired flue gas (SFG). Several characterization methods were used to determine the mineralogical characteristics of TCS and reaction mechanisms. In-depth, the Hg0 removal performances of CuBr2-TCS under different flue gas components were explored. The results revealed that CuBr2-TCS exhibited 92.1% and 78.3% Hg0 removal efficiency in dry and wet SFG, resp. HCl and O2 facilitated Hg0 removal performance of CuBr2-TCS by supplementing oxygen atoms and halogens, resp., accompanying some intermediate transition products such as Cu2OBr2. SO2 played a serious suppressive role. SO2 acting alone or NO and SO2 acting simultaneously caused irreversible changes in the surface functional groups that formed active sites with NO. However, the thermal stability of the adsorbed mercury on the adsorbent which was spent in N2 + SO2 + O2 atmosphere became better. In addition, the spent adsorbent that first went through the Hg0 removal process in N2 + NO atm., exhibited higher Hg0 removal efficiency in N2 + SO2 + NO atm. than that first reacted in N2 + SO2 atmosphere. CuBr2-TCS is a cost-effective adsorbent for the Hg0 abatement from the coal-fired flue gas (CFG).

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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 Synthesis and antifungal activities of 1-(1H-1,2,4-triazol-1-yl)-2-(tert-butyl)-3-(O-substituted)-2-propanol derivatives, published in 2007-08-31, which mentions a compound: 67914-60-7, Name is 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, Molecular C12H16N2O2, Safety of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone.

A method for the synthesis of the title compounds [i.e., α-(1,1-dimethylethyl)-α-[[4-(1-piperazinyl)phenoxy]methyl]-1H-1,2,4-Triazole-1-ethanol derivatives] is reported here. The antifungal activity of triazole derivatives bearing a tert-Bu group was studied and their antifungal activity was compared with those of the control drugs (fluconazole and itraconazole). Twelve target compounds were designed by the replacement of a 2,4-difluorophenyl group with a tert-Bu group. The target compounds were determined by NMR, IR. The MICs80 of these title compounds were determined by a method recommended by the National Committee for Clin. Laboratory Standards (NCCLS) using an RPMI 1640 test medium. The results of the preliminary antifungal test showed that all the target compounds exhibited potent antifungal activity. Other hydrophobic moieties besides a 2,4-difluorophenyl group can be introduced to design triazole compounds

There is still a lot of research devoted to this compound(SMILES：CC(N1CCN(C2=CC=C(O)C=C2)CC1)=O)Safety of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, and with the development of science, more effects of this compound(67914-60-7) can be discovered.

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Formula: C5H6N2O2. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Synthesis, spectral characterizations and biological applications of novel 3-[(E)-(4, 6-dihydroxy pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid azo Dye and their derivatives. Author is Prashantha, A. G.; Keshavayya, J.; Shoukat Ali, R. A..

Novel derivatives of amino-methylbenzoic acid and Pyrimidine-4,6-diol based heterocyclic azo dyes (5-7) were reported. Synthesis was carried out by diazotization of amino-methylbenzoic acid (1) and followed by coupling with different derivatives of Pyrimidine-4,6-diol based coupling components such as Pyrimidine-4,6-diol(2), 2-Me pyrimidine-4,6-diol(3), 2-aminopyrimidine-4,6-diol(4) under suitable exptl. condition. The azo dyes obtained are orange-red in color and they are characterized by various anal. methods like IR, UV-Vis, 1H NMR, 13C NMR and Mass spectral techniques etc. The synthesized compounds were screened for their biol. activities and the result was compared with the standards

There is still a lot of research devoted to this compound(SMILES：CC1=NC(=CC(N1)=O)O)Formula: C5H6N2O2, and with the development of science, more effects of this compound(1194-22-5) can be discovered.

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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Pyrimidines. IV. 2-, 5-, and 2,5-substituted chloropyrimidines, the main research direction is ANTINEOPLASTIC AGENTS; CHEMISTRY, PHARMACEUTICAL; EXPERIMENTAL LAB STUDY; LEUKEMIA L1210; MICE; NEOPLASMS, EXPERIMENTAL; PHARMACOLOGY; PYRIMIDINES; SARCOMA 180, CROCKER; TISSUE CULTURE.Recommanded Product: 1194-22-5.

cf. CA 58, 9061g. Condensation of the appropriate amidine or urea with the corresponding Et malonate in the presence of NaOEt and the 4,6-pyrimidinediol treated with POCl3, POCl3-PhNMe2, or POCl3-PCl5 gave the Cl-substituted pyrimidines. The amidines were prepared according to Pinner [Ber. 17, 171(1884)], and details were given for preparation of anhydrous PhC(: NH)NH2.HCl, in 37.6% yields. Pertinent data on the 2-, 5-, and 2,5-substituted pyrimidines (I) and uv spectra data for the ring-polychlorinated pyrimidines were summarized. I (R = Me, R1 = Cl, R2 = Me, R3 = Cl) and I (R = ClCH2, R1 = Cl, R2 = Me, R3 = Cl) were converted to the 5-bromomethyl derivatives by treatment with (CH2CO)2NBr in the presence of Bz2O2. All compounds were screened against at least 3 mouse tumors and the data tabulated. A series of 5-substituted 2,4,6-trichloropyrimidines showed confirmed activity in the KB cell culture test system and the screening data were summarized.

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Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Journal of Enzyme Inhibition and Medicinal Chemistry called TNP and its analogs: Modulation of IP6K and CYP3A4 inhibition, Author is Lee, Seulgi; Park, Bernie Byeonghoon; Kwon, Hongmok; Kim, Vitchan; Jeon, Jang Su; Lee, Rowoon; Subedi, Milan; Lim, Taehyeong; Ha, Hyunsoo; An, Dongju; Kim, Jaehoon; Kim, Donghak; Kim, Sang Kyum; Kim, Seyun; Byun, Youngjoo, which mentions a compound: 5451-40-1, SMILESS is C2=NC1=C(C(=NC(=N1)Cl)Cl)[NH]2, Molecular C5H2Cl2N4, Quality Control of 2,6-Dichloropurine.

Inositol hexakisphosphate kinase (IP6K) is an important mammalian enzyme involved in various biol. processes such as insulin signalling and blood clotting. Recent analyses on drug metabolism and pharmacokinetic properties on TNP (N2-(m-trifluorobenzyl), N6-(p-nitrobenzyl)purine), a pan-IP6K inhibitor, have suggested that it may inhibit cytochrome P 450 (CYP450) enzymes and induce unwanted drug-drug interactions in the liver. In this study, we confirmed that TNP inhibits CYP3A4 in type I binding mode more selectively than the other CYP450 isoforms. In an effort to find novel purine-based IP6K inhibitors with minimal CYP3A4 inhibition, we designed and synthesized 15 TNP analogs. Structure-activity relationship and biochem. studies, including ADP-Glo kinase assay and quantification of cell-based IP7 production, showed that compound dramatically reduced CYP3A4 inhibition while retaining IP6K-inhibitory activity. Compound can be a tool mol. for structural optimization of purine-based IP6K inhibitors.

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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: 6-Hydroxy-2-methylpyrimidin-4(3H)-one( cas:1194-22-5 ) is researched.Application of 1194-22-5.Astrat’ev, A. A.; Dashko, D. V.; Mershin, A. Yu.; Stepanov, A. I.; Urazgil’deev, N. A. published the article 《Some specific features of acid nitration of 2-substituted 4,6-dihydroxypyrimidines. Nucleophilic cleavage of the nitration products》 about this compound( cas:1194-22-5 ) in Russian Journal of Organic Chemistry (Translation of Zhurnal Organicheskoi Khimii). Keywords: nitration pyrimidinediol; nitropyrimidine preparation hydrolysis; nitroethylenediamine preparation. Let’s learn more about this compound (cas:1194-22-5).

The nitration of 2-substituted 4,6-dihydroxypyrimidines in concentrated sulfuric acid yields the corresponding 5,5-dinitro derivatives When the substituent in position 2 is an alkyl group, the nitration occurs both at position 5 and at the α-carbon atom of the side chain. Hydrolysis of 2-substituted 4,6-dihydroxy-5,5-dinitropyrimidines leads to formation of 1,1-diamino-2-R-2-nitroethylene derivatives 1,1-Diamino-2,2-dinitroethylene was obtained by nitration of 4,6-dihydroxy-2-methylpyrimidine and subsequent hydrolysis of 4,6-dihydroxy-5,5-dinitro-2-(dinitromethylene)-2,5-dihydropyrimidine.

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