Month: April 2022

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

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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Reference:
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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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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Oxazolidine – Wikipedia,
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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: 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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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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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