Heterocyclic Building Blocks-Oxazolidine

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.Metelytsia, Larysa O.; Trush, Maria M.; Kovalishyn, Vasyl V.; Hodyna, Diana M.; Kachaeva, Maryna V.; Brovaret, Volodymyr S.; Pilyo, Stepan G.; Sukhoveev, Volodymyr V.; Tsyhankov, Serhii A.; Blagodatnyi, Volodymyr M.; Semenyuta, Ivan V. researched the compound: Oxazole( cas:288-42-6 ).HPLC of Formula: 288-42-6.They published the article 《1,3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents》 about this compound( cas:288-42-6 ) in Computational Biology and Chemistry. Keywords: Candida cytisine oxazole derivative glutathione reductase mol docking; 1,3-oxazole; Candida spp.; Cytisine; Glutathione reductase; Molecular docking; QSAR. We’ll tell you more about this compound (cas:288-42-6).

Natural products as well as their derivatives play a significant role in the discovery of new biol. active compounds in the different areas of our life especially in the field of medicine. The synthesis of compounds produced from natural products including cytisine is one approach for the wider use of natural substances in the development of new drugs. QSAR modeling was used to predict and select of biol. active cytisine-containing 1,3-oxazoles. The eleven most promising compounds were identified, synthesized and tested. The activity of the synthesized compounds was evaluated using the disk diffusion method against C. albicans M 885 (ATCC 10,231) strain and clin. fluconazole-resistant Candida krusei strain. Mol. docking of the most active compounds as potential inhibitors of the Candida spp. glutathione reductase was performed using the AutoDock Vina. The built classification models demonstrated good stability, robustness and predictive power. The eleven cytisine-containing 1,3-oxazoles were synthesized and their activity against Candida spp. was evaluated. Compounds 10, 11 as potential inhibitors of the Candida spp. glutathione reductase demonstrated the high activity against C. albicans M 885 (ATCC 10,231) strain and clin. fluconazole-resistant Candida krusei strain. The studied compounds 10, 11 present the interesting scaffold for further investigation as potential inhibitors of the Candida spp. glutathione reductase with the promising antifungal properties. The developed models are publicly available online at http://ochem.eu/article/120720 and could be used by scientists for design of new more effective drugs.

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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: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Properties of the OH Adducts of Hydroxy-, Methyl-, Methoxy-, and Amino-Substituted Pyrimidines: Their Dehydration Reactions and End-Product Analysis.Recommanded Product: 1194-22-5.

Reactions of hydroxyl radicals (•OH) with 2-amino-4-methylpyrimidine (AMP), 2-amino-4,6-dimethylpyrimidine (ADMP), 2-amino-4-methoxy-6-methylpyrimidine (AMMP), 2-amino-4-hydroxy-6-methylpyrimidine (AHMP), 4,6-dihydroxy-2-methylpyrimidine (DHMP), 2,4-dimethyl-6-hydroxypyrimidine (DMHP), 6-methyluracil (MU), and 5,6-dimethyluracil (DMU) have been studied by pulse radiolysis and steady-state radiolysis techniques at different pH values. The second-order rate constants of the reaction of •OH with these systems are of the order of (2-9) × 109 dm3 mol-1 s-1 at near neutral pH. The difference in the spectral features of the intermediates at near neutral pH and at higher pH (10.4) obtained with these pyrimidines are attributed to the deprotonation of the OH adducts. The G(TMPD•+) obtained at pH ∼ 6, from the electron-transfer reactions of the oxidizing intermediates with the reductant, N,N,N’,N’-tetramethyl-p-phenylenediamine (TMPD), are in the range (0.2-0.9) × 10-7 mol J-1 which constituted about 3-16% oxidizing radicals. These yields were highly enhanced at pH 10.5 in the case of AHMP, DHMP, DMU, and MU [G(TMPD•+) = 3.8-5.5 equivalent 66-95% oxidizing radical]. On the basis of these results, it is proposed that a nonoxidizing C(6)-ylC(5)OH radical adduct is initially formed at pH 6 which is responsible for the observed transient spectra. The high yield of TMPD•+ at higher pH is explained in terms of a base-catalyzed conversion (via a dehydration reaction) of the initially formed C(6)-ylC(5)OH adduct (nonoxidizing) to C(5)-ylC(6)OH adduct which is oxidizing in nature. Among the selected pyrimidines, such a dehydration reaction was observed only with those having a keto (or hydroxy) group at the C(4) position of the pyrimidine ring. Qual. analyses of the products resulting from the OH adducts of DHMP (at pH 4.5) and DMHP (at pH 6) were carried out using HPLC-ES-MS and a variety of products have been identified. Glycolic and dimeric products were observed as the major end-products. The product profiles of both DHMP and DMHP have shown that the precursors of the products are mainly the C(6)-ylC(5)OH and the H adduct radicals. The identified products are formed mainly by disproportionation and dimerization reactions of these radicals. The mechanistic aspects are discussed.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Synthetic modification and scale-up process for 1,1-diamino-2,2-dinitroethene (FOX-7)》. Authors are Chung, Kyoo-Hyun; Goh, Eun Mee; Cho, Jin Rai.The article about the compound:6-Hydroxy-2-methylpyrimidin-4(3H)-onecas:1194-22-5,SMILESS:CC1=NC(=CC(N1)=O)O).Recommanded Product: 1194-22-5. Through the article, more information about this compound (cas:1194-22-5) is conveyed.

Many different synthetic routes to FOX-7 were developed until now. Each starting material such as 2-methylimidazole, 2-methoxy-2-methylimidazolidine-4,5-dione, or 2-methylpyrimidine-4,6-dione (4,6-dihydroxy-2-methylpyrimidine), was nitrated and then hydrolyzed to FOX-7 by somewhat different process, but the yields were more or less low and the processes were felt a little boring. In the modified process from 4,6-dihydroxy-2-methylpyrimidine, FOX-7 was synthesized in about 90% yield within several hours. The reaction temperature was well controlled in the preparation of 4,6-dihydroxy-2-methylpyrimidine, while some heat was evolved at the beginning of nitration, judging from a reaction calorimeter.

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Application In Synthesis of Ethyl 3-bromo-2-oxopropanoate. 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: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about Syntheses of Novel Tetrasubstituted Thiophenes from Benzene-1,2-Diamines, Ethyl Bromopyruvate, Malononitrile, and Aryl Isothiocyanates. Author is Piltan, Mohammad.

Synthesis of amino(oxo-dihydroquinoxalinyl)(phenylamino)thiophene-carbonitrile derivatives I [R = H, Me, Cl; R1 = 2-MeOC6H4, 4-NO2C6H4, Et, Ph] was reported via sequential base mediated condensation of malononitrile with aryl isothiocyanates followed by S-alkylation with 3-(bromomethyl)quinoxalin-2(1H)-one compounds and concurrent intramol. enamine type condensation of S-alkylated compounds in excellent yields.

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Patil, R. S.; Jadhav, P. M.; Radhakrishnan, S.; Soman, T. published the article 《Process chemistry of 4, 6-dihydroxy-2-methylpyrimidine-A potential precursor in pharmaceutical and explosive industries》. Keywords: dihydroxy methylpyrimidine A pharmaceutical explosive industry.They researched the compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one( cas:1194-22-5 ).Related Products of 1194-22-5. 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:1194-22-5) here.

4,6-Dihydroxy-2-methylpyrimidine is an important precursor, finding widespread applications in the preparation of high explosives and medicinal products. The synthesis of 4,6-dihydroxy-2-methylpyrimidine has been carried out by the condensation of acetamidinium chloride and di-Et malonate in absolute methanol and further acidified by hydrochloric acid. Process chem. has been studied by using various alcs., alkoxides and effect of reaction period. The role of process variables and parameters has been understood thoroughly and developed an economic process. Modified process yielded the product without compromising on its quality, which was confirmed by spectroscopic techniques and elemental anal. Hence, the study finds its usefulness in the development of an economic process for the production of 4,6-dihydroxy-2-methylpyrimidine.

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Sisulins, Andrejs; Bizdena, Erika; Turks, Maris; Novosjolova, Irina published the article 《2,6-bis[4-(4-butylphenyl)-1H-1,2,3-triazol-1-yl]-9-dodecyl-9H-purine》. Keywords: butylphenyl triazolyl dodecyl purine preparation; diazido dodecyl purine butyl phenylacetylene dipolar cycloaddition copper catalyst.They researched the compound: 2,6-Dichloropurine( cas:5451-40-1 ).Application of 5451-40-1. 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.

Target 2,6-bis[4-(4-butylphenyl)-1H-1,2,3-triazol-1-yl]-9-dodecyl-9H-purine has been prepared via a Cu(I)-catalyzed azide-alkyne 1,3-dipolar cycloaddition reaction between 2,6-diazido-9-dodecyl-9H-purine and 4-n-butyl(phenylacetylene) in a 29% yield. The obtained compound was fully characterized by NMR, IR and HRMS.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Potent and orally active purine-based fetal hemoglobin inducers for treating β-thalassemia and sickle cell disease, published in 2021-01-01, which mentions a compound: 5451-40-1, mainly applied to fetal Hb inducer beta thalassemia sickle cell disease; Fetal hemoglobin; Inducer; Sickle cell disease; β-Thalassemia, Recommanded Product: 5451-40-1.

Reactivation of fetal Hb (HbF) expression by therapeutic agents has been suggested as an alternative treatment to modulate anemia and the related symptoms of severe β-thalassemia and sickle cell disease (SCD). Hydroxyurea (HU) is the first US FDA-approved HbF inducer for treating SCD. However, approx. 25% of the patients with SCD do not respond to HU. A previous study identified TN1 (1) as a small-mol. HbF inducer. However, this study found that the poor potency and oral bioavailability of compound 1 limits the development of this inducer for clin. use. To develop drug-like compounds, further structure-activity relationship studies on the purine-based structure of 1 were conducted. Herein, we report our discovery of a more potent inducer, compound 13a, that can efficiently induce γ-globin gene expression at non-cytotoxic concentrations The mol. mechanism of 13a, for the regulation HbF expression, was also investigated. In addition, we demonstrated that oral administration of 13a can ameliorate anemia and the related symptoms in SCD mice. The results of this study suggest that 13a can be further developed as a novel agent for treating hemoglobinopathies, such as β-thalassemia and SCD.

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Category: oxazolidine. 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 STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. Author is Loeffler, Johannes R.; Fernandez-Quintero, Monica L.; Schauperl, Michael; Liedl, Klaus R..

The use of fragments to biophys. characterize a protein binding pocket and determine the strengths of certain interactions is a computationally and exptl. commonly applied approach. Almost all drug like mols. contain at least one aromatic moiety forming stacking interactions in the binding pocket. In computational drug design, the strength of stacking and the resulting optimization of the aromatic core or moiety is usually calculated using high level quantum mech. approaches. However, as these calculations are performed in a vacuum, solvation properties are neglected. We close this gap by using Grid Inhomogeneous Solvation Theory (GIST) to describe the properties of individual heteroaromatics and complexes and thereby estimate the desolvation penalty. In our study, we investigated the solvation free energies of heteroaromatics frequently occurring in drug design projects in complex with truncated side chains of phenylalanine, tyrosine, and tryptophan. Furthermore, we investigated the properties of drug-fragments crystallized in a fragment-based lead optimization approach investigating PDE-10-A. We do not only find good correlation for the estimated desolvation penalty and the exptl. binding free energy, but our calculations also allow us to predict prominent interaction sites. We highlight the importance of including the desolvation penalty of the resp. heteroaromatics in stacked complexes to explain the gain or loss in affinity of potential lead compounds

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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 Energetic Salts with π-Stacking and Hydrogen-Bonding Interactions Lead the Way to Future Energetic Materials, published in 2015-02-04, which mentions a compound: 1194-22-5, Name is 6-Hydroxy-2-methylpyrimidin-4(3H)-one, Molecular C5H6N2O2, Application of 1194-22-5.

Among energetic materials, there are two significant challenges facing researchers: (1) to develop ionic CHNO explosives with higher densities than their parent nonionic mols. and (2) to achieve a fine balance between high detonation performance and low sensitivity. We report a surprising energetic salt, hydroxylammonium 3-dinitromethanide-1,2,4-triazolone, that exhibits exceptional properties, viz., higher d., superior detonation performance, and improved thermal, impact, and friction stabilities, then those of its precursor, 3-dinitromethyl-1,2,4-triazolone. The solid-state structure features of the new energetic salt were investigated with X-ray diffraction which showed π-stacking and hydrogen-bonding interactions that contribute to closer packing and higher d. According to the exptl. results and theor. anal., the newly designed energetic salt also gives rise to a workable compromise in high detonation properties and desirable stabilities. These findings will enhance the future prospects for rational energetic materials design and commence a new chapter in this field.

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Oxazolidine – Wikipedia,
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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone(SMILESS: CC(N1CCN(C2=CC=C(O)C=C2)CC1)=O,cas:67914-60-7) is researched.Application In Synthesis of 2-(2-Bromoethoxy)tetrahydro-2H-pyran. The article 《1-(4-Hydroxyphenyl)piperazine-1,4-diium tetrachloridocobalt(II) monohydrate》 in relation to this compound, is published in Acta Crystallographica, Section E: Structure Reports Online. Let’s take a look at the latest research on this compound (cas:67914-60-7).

The asym. unit of the title inorganic-organic hybrid compound, (C10H16N2O)[CoCl4]·H2O, consists of a tetrahedral [CoCl4]2- anion, together with a [C10H18N2O]2+ cation and a water mol. Crystal cohesion is achieved through N-H···Cl, O-H···Cl and N-H···O hydrogen bonds between organic cations, inorganic anions and the water mols., building up a three-dimensional network.

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