Day: April 12, 2022

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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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

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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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.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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Reference:
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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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: 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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Reference:
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: Cupric bromide, is researched, Molecular Br2Cu, CAS is 7789-45-9, about Magnetically induced polarization in centrosymmetric bonds.Safety of Cupric bromide.

The behavior of elec. polarization is related to intrinsic symmetry properties of position operator [Formula Omitted] in the basis of Kramers doublet states: for each bond, the 2 × 2 matrix [Formula Omitted] is decomposed in terms of the unity 1̂ and Pauli matrixes σ̂ = (σ̂x, σ̂y, σ̂z) with the real vector coefficients ([Formula Omitted]), reflecting the fact that [Formula Omitted] is spinless. In the Mott insulating state of multiferroics, the polarization [Formula Omitted] is given by the all possible products of ([Formula Omitted]) and the scalar coefficients (t0ij, tij) obtained from a similar decomposition of the transfer integrals t̂ij = t0ij 1̂ + itijσ̂. Among them, the antisym. product [Formula Omitted], which couples to the spin current, remains finite even if the bond is centrosym., thus permitting finite [Formula Omitted] for noncollinear spins. The relative orientation of the bond vector (∈ij), spin vectors (ei and ej), and [Formula Omitted] depends on the symmetry of the Kramers states and is not limited to the phenomenol. law [Formula Omitted]. The proposed generalized spin-current theory is successfully applied to spiral magnets CuCl2, CuBr2, CuO, and α-Li2IrO3.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Csenki, Janos T.; Meszaros, Adam; Gonda, Zsombor; Novak, Zoltan published the article 《Stereoselective Direct N-Trifluoropropenylation of Heterocycles with a Hypervalent Iodonium Reagent》. Keywords: azole trifluoroisopropenyl iodonium trifluoromethanesulfonate diastereoselective trifluoropropenylation; trifluoropropenyl azole preparation; Michael addition; enamines; iodonium salt; nitrogen heterocycles; trifluoromethyl.They researched the compound: 2,6-Dichloropurine( cas:5451-40-1 ).Name: 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 availability and synthesis of fluorinated enamine derivatives such as N-(3,3,3-trifluoropropenyl)heterocycles are challenging, especially through direct functionalization of the heterocyclic scaffold. Herein, a stereoselective N-trifluoropropenylation method based on the use of a bench-stable trifluoropropenyl iodonium salt was described. This reagent enabled the straightforward trifluoropropenylation of various N-heterocycles under mild reaction conditions, providing trifluoromethyl enamine type moieties with high stereoselectivity and efficiency.

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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: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about Synthesis, Crystal Structure, and DFT Study of a New Compound 6-(2-Fluorophenyl)-N-(p-Tolyl)Imidazo[1,2-a]Pyridine-2-Carboxamide, the main research direction is imidazopyridine preparation conformer hydrogen bond HOMO crystal structure.Application In Synthesis of Ethyl 3-bromo-2-oxopropanoate.

6-(2-Fluorophenyl)-N-(p-tolyl)imidazo[1,2-a]pyridine-2-carboxamide is an organic intermediate having both functions of azabicyclo and amide groups. In this paper, the title compound is obtained by the ring closure reaction, the Suzuki reaction, the hydrolysis and amidation reactions. The structure of the compound is confirmed by FT-IR, lH NMR, 13C NMR spectroscopy, and MS. At the same time, a single crystal of the title compound is measured by X-ray diffraction and subjected to crystallog. and conformational analyses. The mol. structure is further calculated using d. functional theory (DFT) and compared with the X-ray diffraction value. The results of the conformation anal. indicate that the mol. structure optimized by DFT is consistent with the crystal structure determined by single crystal X-ray diffraction. In addition, the mol. electrostatic potential and frontier MOs of the title compound are further investigated using DFT, revealing some physicochem. properties of the compound

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Formula: C5H2Cl2N4. 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: 2,6-Dichloropurine, is researched, Molecular C5H2Cl2N4, CAS is 5451-40-1, about Neuroprotective potential of adenosine A1 receptor partial agonists in experimental models of cerebral ischemia. Author is Martire, Alberto; Lambertucci, Catia; Pepponi, Rita; Ferrante, Antonella; Benati, Nicholas; Buccioni, Michela; Dal Ben, Diego; Marucci, Gabriella; Klotz, Karl-Norbert; Volpini, Rosaria; Popoli, Patrizia.

Cerebral ischemia is the second most common cause of death and a major cause of disability worldwide. Available therapies are based only on anticoagulants or recombinant tissue plasminogen activator. Extracellular adenosine increases during ischemia and acts as a neuroprotective endogenous agent mainly by activating adenosine A1 receptors (A1Rs) which control calcium influx, glutamate release, membrane potential, and metabolism Accordingly, in many exptl. paradigms it has been already demonstrated that the stimulation of A1R with full agonists is able to reduce ischemia-related structural and functional brain damage; unfortunately, cardiovascular side effects and desensitization of A1R induced by these compounds have strongly limited their exploitation in stroke therapy so far. Among the newly emerging compounds, A1R partial agonists could be almost free of side effects and equally effective. Therefore, we decided to evaluate the neuroprotective potential of two A1R partial agonists, namely 2′-dCCPA and 3′-dCCPA, in in vitro and ex vivo exptl. models of cerebral ischemia. Within the exptl. paradigm of oxygen-glucose deprivation in vitro in human neuroblastoma (SH-SY5Y) cells both A1R partial agonists increased cell viability. Considering the high level of expression of A1Rs in the hippocampus and the susceptibility of CA1 region to hypoxia, we performed electrophysiol. experiments in this subfield. The application of 7 min of oxygen-glucose deprivation constantly produces an irreversible synaptic failure in all the C57Bl/6 mice hippocampal slices evaluated; both tested compounds allowed a significant recovery of synaptic transmission. These findings demonstrate that A1R and its partial agonists are still of interest for cerebral ischemia therapy. Open Science Badges : This article has received a badge for *Open Materials* because it provided all relevant information to reproduce the study in the manuscript. The complete Open Science Disclosure form for this article can be found at the end of the article. More information about the Open Practices badges can be found at https://cos.io/our-services/open-science-badges/.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

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 Calorimetric and theoretical investigation of heat effects and reaction kinetics for nitration of 2-methyl-4,6-dihydroxypyrimidine (MDP), published in 2012-09-30, which mentions a compound: 1194-22-5, mainly applied to calorimetric theor heat kinetics nitration methyldihydroxypyrimidine MDP, COA of Formula: C5H6N2O2.

The thermal effects accompanying the process of nitration of 2-methyl-4,6-dihydroxypyrimidine (MDP) were studied. Measurements were performed using a reaction calorimeter DRC Evolution delivered by Setaram. The heat of solution of MDP in concentrated sulfuric acid (95%), the heat of mixing of nitric acid (100%) with sulfuric acid (95%) and the heating effect of nitration of MDP in a mixture of nitric and sulfuric acids were measured. The heat of solution of MDP was 95 ± 3 kj/mol, while the total heat effect of nitration MDP was 392 ± 9 kj/mol. The measured heat of solution of acids was 34 ± 2 kJ/mol HNO3. Anal. of literature data and own research allowed us to propose the model of kinetics for nitration of MDP. The model was used to simulate phenomena and reactions running in the reaction calorimeter. The exptl. data were compared with modeling results. The parameters of the rate constants of reactions running in the calorimeter were determined as a model for preparation of 1,1-diamino-2,2-dinitroethene (DADNE).

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem