Day: March 22, 2021

Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 6704-31-0, Name is Oxetan-3-one, molecular formula is , belongs to oxazolidines compound. In a document, author is Kaur, Damanjit, Safety of Oxetan-3-one.

Insight into the acidic behavior of oxazolidin-2-one, its thione and selone analogs through computational techniques

Deprotonation thermochemistry of Oxazolidin-2-one (OXA), Oxazolidine-2-thione (OXA-S), and Oxazolidine-2-selone (OXA-Se) has been studied in order to find the most acidic site and relative acidities of these heterocyclics at various sites. The deprotonation enthalpies at MP2/6-311++G**//MP2/6-31+G* and B3LYP/6-31+G* levels, while the free energies for deprotonation process and pKa values at B3LYP/6-31+G* level both in gas and aqueous phase (using PCM continuum model) of the anions of the three heterocyclics have been computed at 298 K. Calculated aqueous phase pKa values of OXA vary by similar to 6-7 units from the experimental aqueous phase pKa values of OXA and its derivatives. The deprotonation at the nitrogen is favored in OXA over the carbon atoms in contrast to the OXA-S and OXA-Se where in the deprotonation at the carbon attached to the nitrogen is most preferred. Deprotonation at this carbon induces an important C-O bond rupture in OXA-S and OXA-Se promoting an energetically favored ring-opening process. The finding offers a rare case when C-H acidity is able to dominate over the N-H acidity. In order to explain the relative stabilities, relative acidities and deprotonation enthalpies various characteristics of these molecules as well as their anions such as molecular electrostatic potential surface (MEP), frontier molecular orbital (FMO) features, chemical hardness, softness have been governed. The three dimensional MEP maps and HOMO-LUMO orbitals encompassing these molecules yield a reliable relative stability and reactivity (in terms of acidity) map displaying the most probable regions for deprotonation. The differential distribution of the electrostatic potential over the neutral and anionic species of OXA, OXA-S, and OXA-Se molecules is authentically reflected by HOMO-LUMO orbitals and NBO charge distribution analysis. The lone pair occupancies, second order delocalization energies for orbital interactions and the distribution of atomic charges over the entire molecular framework as obtained from natural bond orbital (NBO) analysis are found to faithfully replicate the predictions from the MEP maps and HOMO-LUMO band gaps in respect of explaining the relative stabilities and acidities in most of the cases. Good linear correlations have been obtained between HOMO-LUMO gap and pKa values in the aqueous phase for OXA and OXA-S molecules.

Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 6704-31-0, in my other articles. Safety of Oxetan-3-one.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

Application of 34052-90-9, As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 34052-90-9, Name is 1,3-Bis(4,5-dihydrooxazol-2-yl)benzene, SMILES is C1(C2=NCCO2)=CC=CC(C3=NCCO3)=C1, belongs to oxazolidines compound. In a article, author is Turkiewicz, Anna, introduce new discover of the category.

Laboratory research on selection of effective antimicrobial substances and H2S scavengers used in drilling fluid technology and underground gas storage

The article discusses the results of biocide tests for application in the oil and gas industry. This research was carried out with the use of active agents, such as: nano-silver particle suspension, and the solutions of two antimicrobial substances. The second part of the laboratory study was testing H2S scavengers. Preparations recommended for drilling fluid technology and underground gas storage facilities were used. It should be noted that biogenic processes can largely cause the phenomenon of degradation of drilling fluids. As a result of these processes, drilling mud gets contaminated and loses its technological and rheological properties, making it incapable of fulfilling its role during drilling operations. All the tested scavengers were triazine products. In general, this agent in a solution acts in two ways. The application of triazine derivatives (three isomeric forms) is a good means of eliminating microorganisms from drilling fluid or formation water. These active agents have strong antimicrobial properties. On the other hand, these substances can also neutralise the hydrogen sulphide. The research enaNafta-Gabled determination of the effectiveness of the antimicrobial activity of the following substances: nano-silver particles, nano-Ag in combination with oxazolidine, and nano-Ag with a combination with glyoxal. The results of laboratory tests also allowed for a comparison of the efficiency of the action of individual H2S scavengers. The first two tests were conducted in the range of nano-silver particles concentrations from 0.05 to 0.6% vol., while the next tests (i.e. with the application of nano-Ag/biocide) were carried out in the concentration range from 0.02 to 0.5% vol. Bacterial or fungal colony units (CFU) were used as a reference method for assessing the microbial water quality. The formation water came from a facility of underground gas storage (collective water – i.e. water from separators). In parallel tests, the number of bacteria was also determined in the contaminated water-based polymer drilling mud. The number of microorganisms in the tested samples was compared with the CFUs in control samples without biocide. The described research is part of a complex study intended to conduct biomonitoring of deposit environments and to eliminate bacterial contamination and sulphating of hydrocarbons, especially in stored natural gas. Industrial operations in this field make it possible to maintain the correct quality of stored gas and contribute to the improvement of exploitation. Selected effective substances will be used in the future in industry to reduce the content of biogenic hydrogen sulphide and to decrease a number of harmful microorganisms in drilling muds and formation waters.

Application of 34052-90-9, Consequently, the presence of a catalyst will permit a system to reach equilibrium more quickly, but it has no effect on the position of the equilibrium as reflected in the value of its equilibrium constant.I hope my blog about 34052-90-9 is helpful to your research.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

In an article, author is Huang, Hai, once mentioned the application of 90319-52-1, Name is (R)-4-Phenyloxazolidin-2-one, molecular formula is C9H9NO2, molecular weight is 163.1733, MDL number is MFCD00192393, category is oxazolidines. Now introduce a scientific discovery about this category, Safety of (R)-4-Phenyloxazolidin-2-one.

Generation of Oxazolidine-2,4-diones Bearing Sulfur-Substituted Quaternary Carbon Atoms by Oxothiolation/Cyclization of Ynamides

A novel method for metal-free oxothiolation of ynamides to construct oxazolidine-2,4-diones bearing sulfur-substituted quaternary carbon atoms has been developed. It represents a rare C-O bond cleavage of ynamides, as well as a facile and tandem approach for the formation of C-O, C-S, and C-Cl bonds. This redox-neutral protocol can be applied to the synthesis of multisubstituted oxazolidine-2,4-diones with good chemoselectivity and good yields of isolated products under mild conditions.

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Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 16251-45-9, Name is (4S,5R)-4-Methyl-5-phenyloxazolidin-2-one, formurla is C10H11NO2. In a document, author is La Ferla, Barbara, introducing its new discovery. Recommanded Product: 16251-45-9.

Pyranoid Spirosugars as Enzyme Inhibitors

Background: Pyranoid spirofused sugar derivatives represent a class of compounds with a significant impact in the literature. Under the structural point of view, the rigidity inferred by the spirofused entity has made these compound object of interest mainly as enzymatic inhibitors, in particular of carbohydrate processing enzymes among which glycogen phosphorylase and sodium glucose co-transporter 2, important target enzymes for diverse pathological states. Most of the developed compounds present the spirofused entity at the C1 position of the sugar moiety, nevertheless spirofused entities can also be found at other sugar ring positions. The main spirofused entities encountered are spiroacetals/thioacetals, spiro-hydantoin and derivatives, spiro-isoxazolines, spiro-aminals, spiro-lactams, spiro-oxathiazole and spiro-oxazinanone, but also other are present. Objectives: The present review focuses on the most explored synthetic strategies for the preparation of this class of compounds, classified according to the position and structure of the spirofused moiety on the pyranoid scaffold. Moreover, the structures are correlated to their main biological activities or to their role as chiral auxiliaries. Conclusion: It is clear from the review that, among the different derivatives, the spirofused structures at position C1 of the pyranoid scaffold are the most represented and possess the most relevant enzymatic inhibitor activities. Nevertheless, great efforts have been devoted to the introduction of the spirofused entity also in the other positions, mainly for the preparation of biologically active compounds but also for the synthesis of chiral auxiliaries useful in asymmetric reactions; examples of such auxiliaries are the spirofused chiral 1,3-oxazolidin-2-ones and 1,3-oxazolidine-2-thiones.

I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 16251-45-9 help many people in the next few years. Recommanded Product: 16251-45-9.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 6704-31-0, Name is Oxetan-3-one, formurla is C3H4O2. In a document, author is Pal’chikov, V. A., introducing its new discovery. Recommanded Product: 6704-31-0.

2-(4-nitrophenyl)oxirane amino derivatives in heterocyclization reactions

Reactions of 2-amino-1-(4-nitrophenyl)ethanol with various electrophilic reagents led to the formation of oxazaheterocycles (1,3-oxazolidin-2-one, 1,3-oxazolidine, morpholin-2-, -3-one, and -2,3-dione). In reactions of 2-{(bicyclo[2.2.1]hept-5-en-2-ylmethyl)amino}-1-(4-nitrophenyl)ethan-1-ol with carbonyldiimidazole, oxalyl chloride, benzaldehyde, and formaldehyde the corresponding derivatives of 1,3-oxazolidin-2- one, morpholin-2,3-dione, and 1,3-oxazolidine were obtained.

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Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 90319-52-1, Name is (R)-4-Phenyloxazolidin-2-one, molecular formula is C9H9NO2. In an article, author is Lu, C. F.,once mentioned of 90319-52-1, COA of Formula: C9H9NO2.

Asymmetric synthesis of (S)-2-sec-Butyl-4,5-dihydrothiazole, a pheromone component of the Mus musculus

The asymmetric synthesis of (S)-2-sec-butyl-4,5-dihydrothiazole, one of the pheromone components of the male mouse, Mus musculus, has been achieved by induction of chirality through stereoselective alkylation reaction using non-cross-linked polystyrene (NCPS) supported 2-phenylimino-2-oxazolidine as a chiral auxiliary. This method is efficient, and the chiral auxiliary can be recovered by simple filtration. The final product was obtained in 91% ee and 23% overall yield.

If you¡¯re interested in learning more about 90319-52-1. The above is the message from the blog manager. COA of Formula: C9H9NO2.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

Reference of 16251-45-9, The transformation of simple hydrocarbons into more complex and valuable products via catalytic C¨CH bond functionalisation has revolutionised modern synthetic chemistry. 16251-45-9, Name is (4S,5R)-4-Methyl-5-phenyloxazolidin-2-one, SMILES is O=C1O[C@H](C2=CC=CC=C2)[C@H](C)N1, belongs to oxazolidines compound. In a article, author is Bouzian, Younos, introduce new discover of the category.

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate

In the molecular structure of the title compound, C20H21N3O7, the quinoline ring system is slightly bent, with a dihedral angle between the phenyl and the pyridine rings of 3.47 (7)degrees. In the crystal, corrugated layers of molecules extending along the ab plane are generated by C-H center dot center dot center dot O hydrogen bonds. The intermolecular interactions were quantified by Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are from H center dot center dot center dot H (42.3%), H center dot center dot center dot O/O center dot center dot center dot H (34.5%) and H center dot center dot center dot C/C center dot center dot center dot H (17.6%) contacts. Molecular orbital calculations providing electron-density plots of the HOMO and LUMO as well as molecular electrostatic potentials (MEP) were computed, both with the DFT/B3LYP/6-311 G++(d,p) basis set. A molecular docking study between the title molecule and the COVID-19 main protease (PDB ID: 6LU7) was performed, showing that it is a good agent because of its affinity and ability to adhere to the active sites of the protein.

Reference of 16251-45-9, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 16251-45-9.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

In an article, author is Aminto, Alison, once mentioned the application of 34052-90-9, Computed Properties of C12H12N2O2, Name is 1,3-Bis(4,5-dihydrooxazol-2-yl)benzene, molecular formula is C12H12N2O2, molecular weight is 216.24, MDL number is MFCD00191606, category is oxazolidines. Now introduce a scientific discovery about this category.

Four-compartment partition model of hazardous components in hydraulic fracturing fluid additives

Mass balance principles were applied to a four-compartment partition model for 12 different hazardous components of hydraulic fracturing fluid additives used in 47 completed natural gas wells in the Marcellus Shale. Spill scenarios were modeled as if 1000 gallons of diluted additive were discharged into a surface water body or onto soil. Resulting concentrations were ranked according to magnitude, providing a relative comparison of quantities to be expected in each compartment. Highest mass concentrations in the water, soil and biota compartments were due to sodium hydroxide, 4,4-dimethyl oxazolidine, and hydrochloric acid. 4,4-dimethyl oxazolidine ranked highest in the air compartment. (C) 2012 Elsevier B.V. All rights reserved.

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Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

Application of 99395-88-7, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 99395-88-7, Name is (S)-4-Phenyloxazolidin-2-one, SMILES is [C@H]1(NC(OC1)=O)C2=CC=CC=C2, belongs to oxazolidines compound. In a article, author is Sangthong, Sarita, introduce new discover of the category.

High-accuracy mass spectrometry for identification of sulphur containing bioactive constituents and flavonoids in extracts of Raphanus sativus var. caudatus Alef (Thai rat-tailed radish)

The bioactive compounds of Raphanus sativus var. caudatus Alef and their respective cytotoxicity were identified from (a) 2 crude water and dichloromethane extracts and (b) 5 serially partitioned extracts using dichloromethane. Then, using a bioassay-guided cytotoxicity assay, the extracts were tested against the colon cancer cell line HCT116. Among 2 crude extracts and 5 fractions, the dichloromethane crude extract possessed the greatest in vitro cytotoxicity against HCT116. The dichloromethane crude extract was subjected to flash column liquid chromatography. Only 4 fractions and unfractionated extract were chosen for further analysis by high accuracy mass spectrometry (UHPLC-QToF-MS/MS). Six glucosinolates, 13 isothiocyanates, 5 indoles, 4 flavonoids, 2 alkaloids, 2 thiocyanates, 1 oxazolidine, and 1 dialkyl disulphide were identified. Two compounds were detected for the first time isoalliin and butyl 1-(methylthio)propyl disulphide. Several constituents with anti-cancer activity were identified. This information could inform guidelines for quality control of standard plant extracts for further product development.(C) 2017 Elsevier Ltd. All rights reserved.

Application of 99395-88-7, One of the oldest and most widely used commercial enzyme inhibitors is aspirin, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 99395-88-7.

Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem

 

Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 84793-24-8, Name is Ethyl (S)-2-[(S)-4-Methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate, molecular formula is C16H19NO5. In an article, author is Goncalves, Raoni S. B.,once mentioned of 84793-24-8, Quality Control of Ethyl (S)-2-[(S)-4-Methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate.

Crystal structures of mefloquine-oxazolidine derivatives, 4-[3-(halophenyl)hexahydro[1,3]oxazolo[3,4-a]pyridin-1-yl]2,8-bis(trifluoromethyl)quinolines

Crystal structures are reported for five racemic 4-{3-(halophenyl)hexahydro[1,3]oxazolo [3,4-a]pyridin-1- yl)-2,8-bis(triffuoromethyl)quinolines, 2, namely (2: X = 2-F, 3-Br, 4-C1 4-Br and 4-F), prepared from metloquine and XC6H5CHO. In each case, the compound crystallizes in the triclinic space group. P (1) over bar, with Z = 2. All molecules have F shapes with the X-phenyl and quinoline rings lying on one side of the best plane through the fused oxazolidinc-piperidine rings. Differences in the conformations of the molecules are indicated by the differences in the interplanar angles. In each case, the supramolecular arrangements are made up from combinations of a a and some of C-H X and C-X pi (X = halo) interactions. Two similar structural sub-sets found in the crystal structures of the five derivatives are centrosymmetric a-linked dimers and centrosvmmetric cage-like dimers. The cage-like dimers, formed by the intermeshing of the rings of the monomers, are generated from different weak intermolecular interactions, which include C-H… X and C-X (X = halo) interactions. Comparisons are made between the activities of the mefloquine-oxazolidine derivatives in in-vitro tests against the multidrug-resistant tuberculosis strain and conformations, as measured by interplanar angles.

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Reference:
Oxazolidine – Wikipedia,
,Oxazolidine | C3H7NO – PubChem