Month: April 2022

Quality Control of Oxazole. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Relating nucleus independent chemical shifts with integrated current density strengths. Author is Radenkovic, Slavko; Djordjevic, Sladjana.

Indexes based on the nucleus independent chem. shift (NICS) are the most frequently used in anal. of magnetic aromaticity. The magnetically induced c.d., on the other hand, is a key concept in defining magnetic aromaticity. The integrated current strength (current strength susceptibility) was found to be a very useful tool in aromaticity studies. There is widely accepted notion that the properly chosen NICS-based index can provide information on the c.d. strength and direction in a mol. of interest. In this work, a detailed numerical testing of the relationship between the integrated bond current strength and the most employed NICS indexes was performed for a set of 43 monocyclic aromatic mols. Based on the statistical data anal., the relationship between the bond current strength and its π and σ electron components, on one side, and the isotropic NICS (NICSiso and NICSπ,iso) and zz-component of the NICS tensor (NICSzz and NICSπ,zz), on the other side, was examined It was found that between the NICSπ,zz(1) and π-electron bond current strengths there is very good linear correlation. Quite surprisingly, it was revealed that the NICSiso(1) and NICSzz(1) are not correlated with the π electron bond current strengths. On the other hand, a reasonably good linear correlation was found between the NICSzz(1) and total bond current strengths.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 7789-45-9, is researched, SMILESS is [Cu+2].[Br-].[Br-], Molecular Br2CuJournal, Reaction Kinetics, Mechanisms and Catalysis called Multicriteria optimization of the catalytic reaction for the synthesis of benzyl butyl ether based on the kinetic model, Author is Koledina, K. F.; Gubaydullin, I. M.; Koledin, S. N., the main research direction is benzyl butyl ethe multicriteria optimization catalysis r kinetics.Quality Control of Cupric bromide.

The work investigates the catalytic reaction of the benzyl Bu ether catalytic synthesis reaction by methods of math. modeling, based on exptl. data. Schematic technol. diagram of benzyl Bu ether production by intermol. dehydration of benzyl alc. with Bu alc. in the presence of a CuBr2 catalyst is given. A kinetic model of the process was developed according to a detailed scheme of chem. transformations. Intermol. dehydration of benzyl alc. and Bu alc. proceeds in three directions and leads to the formation of benzyl Bu, dibenzyl and di-Bu ethers. The problem of multicriteria optimization is formulated based on the kinetic model. Variable parameters are temperature, molar ratio of starting reagents and reaction time. Optimality criteria are maximizing the yield of the target benzyl Bu ether and minimizing the yield of byproducts. The solution of the multicriteria optimization problem was carried out by the NSGA-II Pareto-approximation algorithm. The results showed that an increase in the content of dibenzyl ether allows an increase in the yield of the target benzyl Bu ether. When the maximum permissible values of the molar ratio of the reactants, by-dibutyl ether increases yield while increasing the target output benzyl Bu.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Application of 5451-40-1. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Purine Unit as a Building Block of Artificial Receptors Designed for the Recognition of Carbohydrates. Author is Kaiser, Stefan; Geffert, Christoph; Mazik, Monika.

1,3,5-Substituted 2,4,6-triethylbenzene derivatives bearing pyridine/pyrimidine and purine units were synthesized and their potential to function as carbohydrate receptors was evaluated. Compounds consisting of 2-chloro-9H(7H)-purin-6-yl unit (e.g., I) have the ability to act both as carbohydrate-binding agents and as a basis for further functionalization through the nucleophilic displacement of the chlorine atom. Microwave-assisted reactions and/or the application of sealed tubes allowed the preparation of derivatives with a varying substituent pattern on the purine ring. The relatively drastic reaction conditions required for the successful functionalization reflect the unfavorable influence of the bulky C6-substituent on the nucleophilic substitution at purine C2. Initial binding studies towards carbohydrates showed that the properties of this type of purine-bearing compounds can be fine-tuned by the variation of the C2-substituent of the purine ring and represents a valuable basis for the identification of new structure-activity relationships. Such findings are of high importance for further developments in the area of mol. recognition of carbohydrates by artificial receptors.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 70-23-5, is researched, SMILESS is O=C(OCC)C(CBr)=O, Molecular C5H7BrO3Journal, Article, Combinatorial Chemistry & High Throughput Screening called Green synthesis of 4H-pyran derivatives using Fe3O4-MNPs as efficient nanocatalyst: study of antioxidant activity, Author is Shafaei, Faezeh; Najar, Asef H., the main research direction is iron oxide magnetic nanoparticle preparation; dialkyl oxo dihydroindenopyran dicarboxylate green preparation antioxidant; ninhydrin haloketone dialkyl acetylenedicarboxylate triphenylphosphine multicomponent iron oxide nanocatalyst; Diels-Alder reactions; Fe3O4-MNPs; Ninhydrine; Pyran; green synthesis; α-haloketones.Recommanded Product: Ethyl 3-bromo-2-oxopropanoate.

A series of dialkyl 4-(oxo-alkoxy/aryl)-5-oxo-4,5-dihydroindeno[1,2-b]pyran-2,3-dicarboxylates I [R = CO2Et, 4-MeC6H4, 4-BrC6H4, etc.; R1 = Me, Et] was synthesized via a multicomponent reaction of ninhydrin, α-haloketones, dialkyl acetylenedicarboxylates and triphenylphosphine in the presence of iron oxide magnetic nanoparticles (Fe3O4-MNPs) as efficient nanocatalyst in ethanol at room temperature The biosynthesis of Fe3O4-MNPs was achieved using Clover Leaf water extract In addition, antioxidant activity was examined for some of the compounds I [R = CO2Et, 4-MeC6H4, 4-MeOC6H4, 4-O2NC6H4; R1 = Me, Et] employing DPPH radical scavenging and ferric reduction activity potential (FRAP) experiment and compared results with synthetic antioxidants (TBHQ and BHT). Compound I [R = CO2Et; R1 = Et] showed excellent radical trapping activity and good reducing activity relative to standards (BHT and TBHQ). Some advantages of this procedure were easiness of reaction workup and seperation of products by simply filtration. Fe3O4-MNPs displayed a good improvement in the yield of the product and showed significant reusable activity.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Reference of 6-Hydroxy-2-methylpyrimidin-4(3H)-one. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Spectroscopic Study of the Basicity of 4,6-Dihydroxypyrimidine Derivatives. Author is Vu, Tuan Q.; Yudin, Nikolai V.; Kushtaev, Alexander A.; Nguyen, Thanh X.; Maltsev, Sergey A..

The protonation of a number of 4,6-dihydroxypyrimidine derivatives is studied, and the features of the electronic spectra of free bases and protonated forms are considered. It is shown that the alkyl substituents in position 2 increase the basicity of the compound, and the nitro group in position 5 leads to its decrease. In an acid medium (0.1-99.5% H2SO4), 4,6-dihydroxypyrimidine, 6-hydroxy-2-methylpyrimidine-4(3H)-one, and 6-hydroxy-2-ethylpyrimidine-4(3H)-one have two protonation stages, barbituric acid is protonated in three stages, and 6-hydroxy-2-methyl-5-nitropyrimidine-4(3H)-one and 6-hydroxy-2-ethyl-5-nitropyrimidine-4(3H)-one form a monocation.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

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.Chen, Hanping; Lin, Guiying; Chen, Yingquan; Chen, Wei; Yang, Haiping published the article 《Biomass Pyrolytic Polygeneration of Tobacco Waste: Product Characteristics and Nitrogen Transformation》 about this compound( cas:1194-22-5 ) in Energy & Fuels. Keywords: biomass pyrolysis polygeneration tobacco waste nitrogen transformation. Let’s learn more about this compound (cas:1194-22-5).

Conversion of waste to high-value products by pyrolysis is a suitable and harmless disposal technol. for the abundant waste generated in the tobacco industry. To determine the optimum operational parameters for biomass pyrolytic polygeneration using tobacco waste as the feedstock, the product characteristics and N transformation were studied from 250 to 950°. The highest low calorific values of gas and char were 13 MJ/m3 at 750° and 15 MJ/kg at 450°, resp. The optimum operating temperature recommended for biomass pyrolytic polygeneration of tobacco waste is 650° when the 3 products (char, oil, and gas) are balanced. The char formation process is divided into 3 stages: degradation (250-450°), reforming (450-650°), and condensation (>650°). Three types of N-containing structures are formed in chars: pyridinic N, pyrrolic/pyridine N, and quaternary N. Pyridinic N is dominant at low temperatures, whereas quaternary N becomes dominant at high temperatures N-containing volatiles escape from chars with increasing temperature and are primarily found in oil <550° and in gas >650°. N-containing compounds are the major components (up to 45%) in the organic portion of oil, with pyridines, pyrroles, and piperidines as the dominant forms. In the gas product, NH3 and HCN are the major N-containing compounds released >650°. This study is expected to be beneficial for the comprehensive use of tobacco waste.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Cross dehydrogenation coupling reaction of purine derivatives with thioethers, the main research direction is purine thioether cross dehydrogenation coupling reaction; benzimidazole regioselective preparation.Computed Properties of C5H2Cl2N4.

A metal-free cross-dehydrogenation coupling method was established to synthesize N9 alkylated purine derivatives Using PhI(OAc)2 as the oxidant, versatile thioethers were successfully employed as alkylation reagents. Under the optimized conditions, a variety of alkylated purine derivatives and other aromatic N-heterocycles were obtained in moderate to good yields. The regioselectivity of this protocol which involves the reaction of unsym. thioethers with purine derivatives was also studied.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Application of 288-42-6. 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: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Weak bases, an efficient accelerator for the RAFT of isoprene. Author is Xiang, Yixin; Zhao, Haibing; Shen, Xianrong; Gao, Jiangang; Asiri, Abdullah M.; Marwani, Hadi M..

The use of weak bases as accelerators for reversible addition-fragmentation chain transfer radical polymerization (RAFT) of isoprene is demonstrated. Adding weak bases to RAFT polymerization, the conversion of isoprene could be greatly improved and reach about 50%. The effects of weak base on the polymerization were investigated. The living and controlled character of the RAFT polymerization of isoprene was confirmed by the linear increase in mol. weight with monomer conversion, the narrow mol. weight distribution and synthesis of polyisoprene-block-polystyrene (PIP-b-PS) block copolymer. The results of 1HNMR spectroscopy show that the structure of polyisoprene (PIP) with weak bases as accelerators was the same to the structure of PIP without any accelerator. The data presented here prove that weak bases are an efficient accelerator to inhibit Diels-Alder reaction of isoprene in the RAFT polymerization

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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: 1194-22-5, is researched, Molecular C5H6N2O2, about Methyl 2-(benzoylamino)-3-(dimethylamino)propenoate in the synthesis of fused pyranones. The synthesis of derivatives of tetrahydro-2H-1-benzopyran-2-one, isomeric 2H-naphtho[1,2-b]pyran-2-one and 3H-naphtho[2,1-b]pyran-3-one, pyrano[3,2-c]benzopyran-2,5-dione, and 7H-pyrano[2,3-d]pyrimidin-7-one, the main research direction is benzoylaminodimethylaminopropenoate cyclocondensation diketone; pyranone fused; benzopyranone tetrahydro; naphthopyranone; pyranobenzopyrandione; pyranopyrimidinone.Electric Literature of C5H6N2O2.

Me 2-benzoylamino-3-dimethylaminopropenoate (I) reacts with carbocyclic and heterocyclic 1,3-diketones or potential 1,3-diketones, such as 1,3-cyclohexanediones, and 4-hydroxy-2H-1-benzopyran-2-one derivatives, in acetic acid to afford the corresponding 3-benzoylamino substituted 5-oxo-5,6,7,8-tetrahydro-2H-benzopyran-2-ones, and 2H,5H-pyrano[3,2-c][1]benzopyran-2,5-dione derivatives. 1-Naphthol and 2-naphthol produce the isomeric 2H-naphtho[1,2-b]pyran-2-one and 3H-naphtho[2,1-b]pyran-3-one derivatives, resp. Et cyclopentanone-2-carboxylate and Et cyclohexanone-2-carboxylate do not react under these conditions, while in polyphosphoric acid the cyclization of the reagent I is taking place to give 4-dimethylaminomethylene-2-phenyl-5(4H)-oxazolone. 4,6-Dihydroxypyrimidine derivative I affords in acetic acid the noncyclized intermediate II, which can be further transformed in polyphosphoric acid into 7H-pyrano[2,3-d]pyrimidin-7-one derivative III.

From this literature《Methyl 2-(benzoylamino)-3-(dimethylamino)propenoate in the synthesis of fused pyranones. The synthesis of derivatives of tetrahydro-2H-1-benzopyran-2-one, isomeric 2H-naphtho[1,2-b]pyran-2-one and 3H-naphtho[2,1-b]pyran-3-one, pyrano[3,2-c]benzopyran-2,5-dione, and 7H-pyrano[2,3-d]pyrimidin-7-one》,we know some information about this compound(1194-22-5)Electric Literature of C5H6N2O2, but this is not all information, there are many literatures related to this compound(1194-22-5).

Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

HPLC of Formula: 67914-60-7. 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: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Pd-catalyzed aminations of aryltriazolones: effective synthesis of hydroxyitraconazole enantiomers. Author is Tanoury, Gerald J.; Senanayake, Chris H.; Hett, Robert; Kuhn, Amy M.; Kessler, Donald W.; Wald, Stephen A..

A palladium-catalyzed amination of triazolone I by piperazine II was used as the key step in an efficient synthesis of highly enantiomerically pure hydroxyitraconazole (III). II (>99% ee) was prepared by reaction of an achiral phenol precursor with the corresponding dioxolyl tosylate (>99% ee).

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem