Category: oxazolidine

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.Quality Control of Cupric bromide.Richaud, Arlette; Mendez, Francisco; Barba-Behrens, Norah; Florian, Pierre; Medina-Campos, Omar N.; Pedraza-Chaverri, Jose published the article 《Electrophilic Modulation of the Superoxide Anion Radical Scavenging Ability of Copper(II) Complexes with 4-Methyl Imidazole》 about this compound( cas:7789-45-9 ) in Journal of Physical Chemistry A. Keywords: copper methylimidazole complex preparation superoxide dismutase model DFT; crystal structure copper methylimidazole complex. Let’s learn more about this compound (cas:7789-45-9).

Three Cu(II) coordination compounds with 4-Me imidazole were obtained, such as [Cu(C4H6N2)4(NO3)2], [Cu(C4H6N2)4Br2], and [Cu(C4H6N2)4Cl2]. Crystallog. studies confirmed their structural similarity with Cu(II) in the active site of endogenous copper-zinc superoxide dismutase (CuZn-SOD). The superoxide anion radical (O2•-) scavenging activity was evaluated by the non-enzymic exptl. assay and followed the trend [Cu(C4H6N2)4(NO3)2] > [Cu(C4H6N2)4Br2] > [Cu(C4H6N2)4Cl2]. The d. functional theory and the hard and soft acids and bases principle showed the importance of the electron-deficient character of Cu(II) in the chem. reactivity of the coordination compounds; Cu(II) is the softest site in the mol. and it is preferred for the nucleophilic and radical attacks of the soft O2•-. A simple rule was obtained: “”the electron-deficient character of Cu(II) is the key index for the O2•- scavenging activity and is modulated by the electron-releasing counteranion effect on the coordination compound””.

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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: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Automated Nanomole-Scale Reaction Screening toward Benzoate Bioisosteres: A Photocatalyzed Approach to Highly Elaborated Bicyclo[1.1.1]Pentanes.Name: 2,6-Dichloropurine.

Through the application of high-throughput nanoscale optimization, a mild, photocatalyzed, Minisci-like protocol were developed to access highly functionalized 1,3-disubstituted bicyclopentanes. The benzoate-isosteric compounds were prepared using a readily available organic photocatalyst, mitigating the need for precious metals. The strategy described furnished products in synthetically useful yields and were demonstrated to be executable in parallel medicinal chem. format.

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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.Reference of 6-Hydroxy-2-methylpyrimidin-4(3H)-one.Wu, Yiwen; Mei, Heshan; Zhang, Zhongmin; Lu, Xinying; Yan, Tingren published the article 《Synthesis of antihypertensive moxonidine》 about this compound( cas:1194-22-5 ) in Zhongguo Yaowu Huaxue Zazhi. Keywords: moxonidine preparation antihypertensive. Let’s learn more about this compound (cas:1194-22-5).

Moxonidine was synthesized from acetamidine hydrochloride by cyclizing with di-Et malonate in the presence of Na ethoxide under refluxing for 3 h, nitrifying, chlorinating with POCl3, reducing with Fe/HCl, adding and hydrogenating with 1-acetyl-2-imidazolidone, and methanolysis. The overall yield was 24.8%. The yield of chlorination was 92.8% by using phosphorus oxychloride as the chlorinating agent. The yield of reduction was 87.7% by using iron powder as the reductant and steam distillation as separation method.

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Oxazolidine – Wikipedia,
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Quality Control of 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 Reaction kinetics and process optimization for nitration of 2-methyl-4,6-dihydroxy-pyrimidine.

1,1-Diamino-2,2-dinitroethene (FOX-7) is a thermally stable insensitive high explosive. Fox-7 is synthesized by nitration of 2-methyl-4,6-dihydroxy-pyrimidine (MDP). Nitration of MDP is a low temperature and highly exothermic reaction. Adiabatic rise in temperature of this nitration reaction is very high (> 220°) which indicates that the conduct of reactions at lowest possible optimum temperature is safer and favorable. In order to optimize the reaction time without compromising yield, the reaction kinetics were studied at three different temperatures (5, 15, and 25°) using differential method. The effect of temperature on yield (%) of FOX-7 was also studied at two more addnl. temperatures, 35 & 42°. Since the nitration of MDP is sensitive to temperature, rate of reaction was studied at fixed temperature with the variation of time keeping all the other parameters constant In the present studies, it is found that optimum temperature of nitration is 15° and rate of reaction follows pseudo second order with a rate constant 0.0338 (min-1) (concentration-1). The reaction time evaluated for 85% conversion is around 1.8 h at 15° based on the kinetics, which resembles to calorimetric studies too. Activation energy of MDP nitration is found to be 42 kJ/mol, using reaction kinetic data based on temperature dependent rate equation derived from the Arrhenius’s law. Heat generation rate increases with the increase of reaction temperature

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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 Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions, published in 2021, which mentions a compound: 70-23-5, Name is Ethyl 3-bromo-2-oxopropanoate, Molecular C5H7BrO3, Product Details of 70-23-5.

The synthesis and X-ray characterization of 1-(2-(3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-methylthiazol-5-yl)ethanone (7), Et 2-(5-(4-bromophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazol-1-yl)thiazole-4-carboxylate (8) and 2-(5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-N’-(2-hydroxy-3-methoxybenzylidene)thiazole-4-carbohydrazide (10) are described in this manuscript. The structure-directing role of a variety of noncovalent interactions has been analyzed energetically using DFT calculations and Hirshfeld surface anal. Moreover, the existence and importance of halogen and chalcogen bonding interactions have been analyzed by using the quantum theory of atoms in mols. and the noncovalent interaction index (NCIplot).

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Name: 6-Hydroxy-2-methylpyrimidin-4(3H)-one. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Electrochemical study of catechols in the presence of 4,6-dihydroxy-2-methylpyrimidine. Author is Fakhari, Ali Reza; Nematollahi, Davood; Moghaddam, Abdolmajid Bayandori.

Electrochem. oxidation of catechol, 3-methylcatechol, and 3-methoxycatechol was studied in the presence of 4,6-dihydroxy-2-methylpyrimidine (I) as a nucleophile in aqueous solution using cyclic voltammetry and controlled-potential coulometry. The quinones derived from the catechols participate in Michael addition reactions with I to form the corresponding benzofuro[2,3-d]pyrimidine derivatives (II). The electrochem. synthesis of II was successfully performed in an undivided cell in good yield and purity. The mechanism of oxidation was deduced from voltammetric data and by coulometry at controlled-potential. The products were characterized after purification by IR, 1H NMR, 13C NMR and MS.

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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: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about New BI and TRI-Thiazole copper (II) complexes in the search of new cytotoxic drugs against breast cancer cells.Recommanded Product: Ethyl 3-bromo-2-oxopropanoate.

New thiazolyl derivatives (BT and TT) and their copper (II) complexes [Cu2Cl2(BT)2] (Cu-BT) and [Cu4ClO2(TT)2]PF6·3.5H2O (Cu-TT) were synthesized and characterized by elemental anal., 1H NMR and 13C NMR, HRMS, X-ray diffraction, IR and UV-Vis spectroscopies. The crystal structure of Cu-BT shows the formation of a dinuclear complex where each copper(II) center is bonded to two thiazol N atoms, from different BT ligands, one deprotonated amide N atom, an O atom from the ester terminal groups and a chlorine atom. The structure found for Cu-TT is a pos. charged tetranuclear moiety containing two deprotonated TT ligands, a chlorine anion, two hydroxide anions acting as bridges between the copper centers and a water mol. The cytotoxic activity of both copper complexes was evaluated on metastatic breast cancer cell lines, characterized for its rapidly dividing behavior. Both, Cu-BT and Cu-TT, show higher cytotoxic activity against these tumor cells than free BT and TT and also than cisplatin. In addition, we found that both complexes interact with DNA. Consistently, they also show cytotoxicity against a rapidly dividing non-tumor cell line, although with higher IC50, being such interaction and selectivity an indicator of the possible coexistence of more than one mechanism of action.

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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: Cupric bromide( cas:7789-45-9 ) is researched.Recommanded Product: 7789-45-9.Olijnyk, V.; Dziuk, B. published the article 《Spectral and structural insights of copper reduction pathways in the system of CuX2-R2S (X=Cl, Br; R=allyl, n-propyl)》 about this compound( cas:7789-45-9 ) in Journal of Molecular Structure. Keywords: copper chloride bromide dipropylsulfide complex synthesis crystal study. Let’s learn more about this compound (cas:7789-45-9).

We have explored the behavior of Cu(II)/Cu(I) redox couple in the system CuX2-R2S, X = Cl, Br; R = allyl, Pr, under anhydrous and anaerobic conditions, thus simulating the reduction half cycle in the copper catalyzed oxidation of thioethers. In doing so, the Cl-Br substitution was critical for tuning the reduction potentials, while the replacement of Pr group by allyl group supported the trapping of oxidation byproduct, halogen mols. It was therefore possible to use the spectrophotometric titration, thereby providing information on the distribution of complex species in acetonitrile solution The study showed that the trinuclear mixed-valence copper (I-II-II) aggregates play a crucial role in the evolution of the redox process. The crystal structures of mixed-valence phase, [CuICuII2Cl5(dipropylsulfide)2], as well as full-reduced Cu(I) species, [Cu5Br5(dipropylsulfide)3], have been also determined by single crystal X-ray diffraction. The first one is considered as one of crystallog. “”snapshots”” of an intermediate involved in sulfoxide formation, while the latter represents the end product built from porous chiral networks.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Application of 288-42-6. 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 Conformational shifts of stacked heteroaromatics: vacuum vs. water studied by machine learning. Author is Loeffler, Johannes R.; Fernandez-Quintero, Monica L.; Waibl, Franz; Quoika, Patrick K.; Hofer, Florian; Schauperl, Michael; Liedl, Klaus R..

Stacking interactions play a crucial role in drug design, as we can find aromatic cores or scaffolds in almost any available small mol. drug. To predict optimal binding geometries and enhance stacking interactions, usually high-level quantum mech. calculations are performed. These calculations have two major drawbacks: they are very time consuming, and solvation can only be considered using implicit solvation. Therefore, most calculations are performed in vacuum. However, recent studies have revealed a direct correlation between the desolvation penalty, vacuum stacking interactions and binding affinity, making predictions even more difficult. To overcome the drawbacks of quantum mech. calculations, in this study we use neural networks to perform fast geometry optimizations and mol. dynamics simulations of heteroaromatics stacked with toluene in vacuum and in explicit solvation. We show that the resulting energies in vacuum are in good agreement with high-level quantum mech. calculations Furthermore, we show that using explicit solvation substantially influences the favored orientations of heteroaromatic rings thereby emphasizing the necessity to include solvation properties starting from the earliest phases of drug design.

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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: 1194-22-5, is researched, SMILESS is CC1=NC(=CC(N1)=O)O, Molecular C5H6N2O2Journal, European Journal of Organic Chemistry called Synthesis, Characterization, and Properties of Energetic Compounds Based on a CH2-Bridged Dinitromethyl Explosophore, Author is Huang, Haifeng; Shi, Yameng; Yu, Yao; Yang, Jun, the main research direction is energetic salt TNP thermal stability detonation performance formation heat.Recommanded Product: 6-Hydroxy-2-methylpyrimidin-4(3H)-one.

A series of energetic salts based on the 1,1,3,3-tetranitropropane-1,3-diide (TNP) dianion have been prepared and fully characterized by NMR and IR spectroscopy, elemental anal., and single-crystal X-ray diffraction. Their thermal stability (Td = 111.0-180.9 °C) and sensitivities to mech. stimuli (IS = 2-5 J; FS = 80-128 N) have been measured. Addnl., their heats of formation (-369.8 to 347.1 kJ mol-1) and detonation performances (P = 25.0-37.0 GPa; vD = 7675-9104 m s-1) have been calculated

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem