Month: March 2022

Kushtaev, A. A.; Djakonov, A. V.; Yudin, N. V.; Zbarsky, V. L. published an article about the compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one( cas:1194-22-5,SMILESS:CC1=NC(=CC(N1)=O)O ).Reference of 6-Hydroxy-2-methylpyrimidin-4(3H)-one. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:1194-22-5) through the article.

6-Hydroxy-2-methylpyrimidine-4(3H)-one is known to be used as a precursor in the synthesis of FOX-7 via nitration reaction. In this connection we studied the nitration kinetics of 6-hydroxy-2-methylpyrimidine-4(3H)-one in sulfuric-nitric acid mixtures A byproduct reaction leading to a decrease in the yield of 2-(dinitromethylene)-5,5-dinitropyrimidine-4,6(1H,3H,5H)-dione was revealed. The data obtained allowed a scheme of the nitration process, which included three consecutive reactions. The reaction rate constants were obtained for each of the stages.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Computed Properties of C5H7BrO3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Ethyl 3-bromo-2-oxopropanoate, is researched, Molecular C5H7BrO3, CAS is 70-23-5, about Fe3O4/CuO/ZnO@MWCNT MNCs as an efficient organometallic nanocatalyst promoted synthesis of new 1,2,4-triazolpyrimidoazepine derivatives: Investigation of antioxidant and antimicrobial activity. Author is Shirangi, Hannaneh Sadat; Varasteh Moradi, Ali; Ahmadi Golsefidi, Maziar; Hossaini, Zinatossadat; Jalilian, Hamid Reza.

In this study, the new 1,2,4-triazolpyrimidoazepine derivatives I [R = methoxycarbonyl; R1 = Me, Et; R3 = 4-methoxyphenyl, 4-chlorophenyl, 4-cyanophenyl, etc.; Ar = 4-methoxyphenyl, 4-chlorophenyl] in high yields using multicomponent reactions of isatins, alkyl bromides, activated acetylenic compounds, guanidine, aldehydes and hydrazonoyl chloride in the presence of Fe3O4/CuO/ZnO@MWCNT as a high performance catalyst in water at room temperature was synthesized. The Fe3O4/CuO/ZnO@MWCNT synthesizes using Petasites hybridus rhizome water extract as a green media and moderate base. As well Fe3O4/CuO/ZnO@MWCNT MNCs show a good improvement in the yield of the product and displayed significant reusable activity. Investigation of antioxidant ability of synthesized compounds I using radical trapping of diphenyl-picrylhydrazine (DPPH) and ferric reduction power experiment was another purpose in this research. Also, the antimicrobial activity of some synthesized compounds I proved by employing the disk diffusion test on Gram-pos. and Gram-neg. bacteria. This procedure was some benefits such as short reaction time, product with excellent yields, simple catalyst and products separation

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Bellina, Fabio; Biagetti, Matteo; Guariento, Sara; Lessi, Marco; Fausti, Mattia; Ronchi, Paolo; Rosadoni, Elisabetta published an article about the compound: Oxazole( cas:288-42-6,SMILESS:O1C=NC=C1 ).SDS of cas: 288-42-6. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:288-42-6) through the article.

A variety of 2-alkynyl(benzo)imidazoles I (R = Ph, n-hexyl, 2-chlorophenyl, etc.; R1 = R2 = H; R1R2 = -CH=CH-CH=CH-) have been synthesized by dehydrogenative alkynation of N-methylimidazole or 1-methyl-1H-1,3-benzodiazole with terminal alkynes RCCH in NMP under air in the presence of Ag2CO3 as the oxidant and Pd(OAc)2 as the catalyst precursor. The data obtained in this study support a reaction mechanism involving a non-concerted metalation deprotonation (n-CMD) pathway.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Simple pyrimidines. VII. The fine structure of 4,6-dihydroxypyrimidine》. Authors are Brown, D. J.; Teitei, T..The article about the compound:6-Hydroxy-2-methylpyrimidin-4(3H)-onecas:1194-22-5,SMILESS:CC1=NC(=CC(N1)=O)O).Product Details of 1194-22-5. Through the article, more information about this compound (cas:1194-22-5) is conveyed.

cf. CA 59, 11490g. The ultraviolet spectrum of 4,6-dihydroxypyrimidine was compared with those of N-, O-, and 5-alkylated derivatives of fixed structures corresponding to possible tautomeric forms. Ultraviolet spectra in aqueous buffer of neutral mols. of 5,5-diethyl-1,4,5,6-tetrahydro-1,2-dimethyl-4,6-dioxopyrimidine, 4,6-dihydroxypyrimidine, 1,6-dihydro-4-methoxy-1-methyl-6- oxopyrimidine, 4,6-dimethoxypyrimidine, and 1,4-dihydro-6-methoxy-1-methyl-4-oxopyrimidine and ultraviolet spectra in alc. of 4,6-dihydroxy-5-methylpyrimidine, 4,6-dihydroxy-5-isopropylpyrimidine, 4,6-dihydroxy-2-n-propylpyrimidine, and 4,6-dihydroxypyrimidine were determined An aqueous solution consisted essentially of 1,4,5,6-tetrahydro-4,6-dioxopyrimidine in equilibrium with a smaller amount of 1,4-dihydro-6-hydroxy-4-oxopyrimidine. The existence of the active 5-methylene grouping within the ring was confirmed chem. by a ready condensation of benzaldehyde with the pyrimidine in aqueous solution

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Review, Chemical Communications (Cambridge, United Kingdom) called Magnetic shielding paints an accurate and easy-to-visualize portrait of aromaticity, Author is Karadakov, Peter B.; VanVeller, Brett, which mentions a compound: 288-42-6, SMILESS is O1C=NC=C1, Molecular C3H3NO, Product Details of 288-42-6.

Chemists are trained to recognize aromaticity semi-intuitively, using pictures of resonance structures and Frost-Musulin diagrams, or simple electron-counting rules such as Huckel’s 4n + 2/4n rule. To quantify aromaticity one can use various aromaticity indexes, each of which is a number reflecting some exptl. measured or calculated mol. property, or some feature of the mol. wavefunction, which often has no visual interpretation or may not have direct chem. relevance. We show that computed isotropic magnetic shielding isosurfaces and contour plots provide a feature-rich picture of aromaticity and chem. bonding which is both quant. and easy-to-visualize and interpret. These isosurfaces and contour plots make good chem. sense as at at. positions they are pinned to the nuclear shieldings which are exptl. measurable through chem. shifts. As examples we discuss the archetypal aromatic and antiarom. mols. of benzene and square cyclobutadiene, followed by modern visual interpretations of Clar’s aromatic sextet theory, the aromaticity of corannulene and heteroaromaticity.

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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 Total synthesis of (2R,4S,2’S,3’R)-hydroxyitraconazole: implementations of a recycle protocol and a mild and safe phase-transfer reagent for preparation of the key chiral units, published in 2003-11-14, which mentions a compound: 67914-60-7, Name is 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, Molecular C12H16N2O2, Recommanded Product: 67914-60-7.

A convergent total synthesis of enantiomerically-pure (2R,4S,2’S,3’R)-hydroxyitraconazole is described. The left dioxolane portion of the mol. was prepared in good yield by the conversion of (4S)-2,2-dimethyl-1,3-dioxolane-4-methanol to the corresponding enantiomerically and diastereomerically-pure acetonide (2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol by a recycle protocol involving diastereoselective crystallization of the tosylate salt, followed by re-equilibration of the mother liquor and crystallization The right-hand triazolone moiety was generated by alkylation of a triazolone derivative with an enantiomerically pure cyclic sulfate [(4R,5R)-4,5-dimethyl-1,2,3-dioxathiolane 2,2-dioxide] under mild and essentially non-hazardous reaction conditions (TDA-1, K2CO3, acetonitrile).

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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 Synthetic technology of 1-acetyl-4-(4-hydroxyphenyl)piperazine, published in 2005-06-20, which mentions a compound: 67914-60-7, mainly applied to acetyl hydroxyphenyl piperazine synthesis; ketoconazole intermediate hydroxyphenyl piperazinyl ethanone preparation, Reference of 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone.

An important intermediate of antifungal drug ketoconazole, 1-acetyl-4-(4-hydroxyphenyl)piperazine [i.e., 1-[4-(4-hydroxyphenyl)-1-piperazinyl]ethanone], was synthesized from piperazine-6H2O and p-chloronitrobenzene by substitution, N- acetylation with acetic anhydride, reduction with Ni/hydrazine, diazotization, and hydrolysis in the presence of Cu/Cu(NO3)2, and its possibility of com. use was studied. The compound was obtained with yield excelled present route. The route may be used in com. production (no data).

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

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.Hyun, Young Eum; Kim, Hong-Rae; Jeong, Lak Shin researched the compound: 2,6-Dichloropurine( cas:5451-40-1 ).Recommanded Product: 5451-40-1.They published the article 《Stereoselective Synthesis of (S)- and (N)-Cyclopropyl-Fused Carbocyclic Nucleosides Using Stereoselective Cyclopropanation》 about this compound( cas:5451-40-1 ) in Journal of Organic Chemistry. Keywords: transition state Simmons Smith cyclopropanation conformation Charette; crystal structure carbocyclic nucleoside stereoselective cyclopropanation synthesis cyclopropyl fused. We’ll tell you more about this compound (cas:5451-40-1).

To determine which sugar conformation is favorable in binding to peroxisome proliferator-activated receptors, the conformationally locked south (S) and north (N) analogs were asym. synthesized using a bicyclo[3.1.0]hexane template. The (S)-conformer was synthesized by employing “”reagent-controlled”” Charette asym. cyclopropanation in a 100% stereoselective manner, whereas the (N)-conformer was stereoselectively synthesized by using “”substrate-controlled”” hydroxyl-directed Simmons-Smith cyclopropanation as a key step. (S)- and (N)-Cyclopropyl-Fused Carbocyclic Nucleosides, e.g. I, were prepared

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

COA of Formula: Br2Cu. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Cupric bromide, is researched, Molecular Br2Cu, CAS is 7789-45-9, about Magnetically Induced Polarization in Centrosymmetric Bonds. Author is Solovyev, Igor; Ono, Ryota; Nikolaev, Sergey.

We reveal the microscopic origin of elec. polarization P→ induced by noncollinear magnetic order. We show that in Mott insulators, such P→ is given by all possible combinations of position operators r→j=(r→ij0,r→ij) and transfer integrals tj=(tij0,tij) in the bonds, where r→ij0 and tij0 are spin-independent contributions in the basis of Kramers doublet states, while r→ij and tij stem solely from the spin-orbit interaction. Among them, the combination tij0r→ij, which couples to the spin current, remains finite in the centrosym. bonds, thus yielding finite P→ in the case of noncollinear arrangement of spins. The form of the magnetoelec. coupling, which is controlled by r→ij, appears to be rich and is not limited to the phenomenol. law P→~εijx[eixej] with εij being the bond vector connecting the spins ei and ej. Using d.-functional theory, we illustrate how the proposed mechanism works in the spiral magnets CuCl2, CuBr2, CuO, and α-Li2IrO3, providing a consistent explanation for the available exptl. data.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem

Recommanded Product: 288-42-6. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Benchmarking anisotropic polarizabilities for 14 (hetero)-aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels. Author is Joergensen, Maria W.; Sauer, Stephan P. A..

A benchmark of anisotropic polarizabilities has been carried out for 14 (hetero)-aromatic mols. using the methods: RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3. While this benchmark, to a large extend, shows similar tendencies as found for isotropic polarizabilities, it also reveals some differences between isotropic and anisotropic polarizabilities. CCSD is found to be the method performing closest to CC3 as it also was for isotropic polarizabilities. For static anisotropic polarizabilities SOPPA(CCSD) performs incredibly close to CCSD, however, the less demanding HRPA(D) follows shortly after in precision. For dynamic anisotropic polarizabilities SOPPA(CCSD) is again the method least deviating from CC3, beside CCSD, but its SD is worse than for RPA, which gives results only slightly more deviating from the CC3 results than SOPPA(CCSD). While the HRPA model is seen to perform incomparably worse than any of the other methods, the simpler RPA is on the other hand thus performing notably well. The finding of this good performance of the relatively simpler and cheaper methods, RPA and HRPA(D), permits calculation of much larger systems without sacrificing the quality of the calculation

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem