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We theoretically estimated pKa of N-containing heterocycles in DMSO by a quantum chemistry method with a polarizable continuum model, which was previously developed for estimating pKa of molecules in water. We numerically show the present scheme also works for DMSO solvent as accurately as for water. According to the obtained result, we confirmed transferability of obtained parameters in calculating pKa using Gibbs energy in different solvent conditions.

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Nitrofurans are a broad group of drugs once widely used for the treatment of microbial and protozoal infections in many livestock species. However, as concerns grew globally with regard to the potentially carcinogenic and mutagenic effects of their residues in foods, they have been banned from use in many parts of the world. In order to monitor compliance to these bans, it is essential to have fit-for-purpose testing methods. Immunoassays are the screening tool of choice for many testing laboratories due to their relative low cost, ease of use and high sensitivity. As is the case with all immunoassays, the most important reagents required are high quality, high affinity antibodies that exhibit the required sensitivity and specificity. Generating such antibodies for the nitrofuran family of compounds has required a great deal of effort in the design of immunogens, as the compounds, due to size, are not capable of eliciting an immune response in hosts and are not easily conjugated to carrier proteins. This article reviews the range of strategies used to successfully generate suitable antibodies to a wide range of these drugs and their metabolites. In addition, the platform technologies for nitrofuran detection have moved from simple enzyme-linked immunosorbent assay (ELISA)-based procedures to more sophisticated multiplexing systems which can undertake faster and broader spectrum testing for the parent drugs and their metabolites. Reviews of the technologies used for immunochemical detection of the nitrofurans and of commercially available test kits are also presented.

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It was found that the reaction of dimethyl H-phosphonate (1) with 2-hydroxyalkyl-N-2?-hydroxyalkyl carbamates at 135C includes several chemical reaction steps: (i) chemical transforma-tions of 1-methyl-2- hydroxyethyl-N-2?-hydroxyethyl carbamate (2) and 2-methyl-2-hydroxyethyl- N-2?-hydroxyethyl carbamate (3); (ii) transesterification of dimethyl H-phosphonate with 2 and 3, and with secondary hydroxyl-containing compounds that are formed during the course of the chemical transformation of 2-hydroxyalkyl-N-2?-hydroxyalkyl carbamates; (iii) hydrolysis of 1 and dialkyl H-phosphonates, formed via transesterification of 1 with secondary hydroxyl-containing compounds. The interaction was studied by means of 1H, 13C, 31P NMR, and FAB mass spectroscopy.

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This paper has been devoted to investigation of polarized IR spectra for hydrogen bonded 2-oxazolidone crystals. The crystalline spectra were measured in the frequency range of the proton and the deuteron stretching vibrations, nuN-H and nuN-D, at room temperature and at temperature of the liquid nitrogen, for perpendicular orientation of the incident IR beam, with respect to the “bc” crystal face. Investigation of “residual” nuN-H bands, measured for partially deuterated crystalline samples of 2-oxazolidone, revealed some substantial changes in shapes and in dichroic properties of these bands, accompanying to the deuterium substitution rate approaching 100%. These effects prove of a random distribution of protons and deuterons in the infinite, open chains of hydrogen bonds, forming the crystal lattice. Such distribution of hydrogen isotope atoms is responsible for annihilation of vibrational Davydow couplings in the crystal hydrogen bond system. This effect remains in a good agreement with prediction derived from a general vibronic model of H/D isotopic “self-organization” processes in hydrogen bond dimers. A fully random distribution of hydrogen isotope atoms in adjacent hydrogen bonds in the hydrogen bond chains become possible, due to relatively weak coupling of electronic motions in the associated molecules, with the proton stretching vibrations in the hydrogen bonds.

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Binary room-temperature complex electrolytes have been synthesized based on lithium perchlorate (LiClO4) and organic molecules with acylamino groups, including acetamide, ethyleneurea, 2-oxazolidinone (OZO), urea, methylurea (NMU) and 1,3-dimethylurea (DMU). Both LiClO4 and all organic molecules with acylamino groups are solid at room-temperature, but their mixtures at the proper molar ratio are liquid with a liquidus temperature about below 25C characterized by differential scanning calorimetry (DSC). Infrared spectroscopic studies show that the organic molecules can coordinate with the Li+ cation and the ClO4- anion via their polar groups (the C=O and NH groups). Such strong interactions lead to the dissociation of LiClO4 and the breakage of the hydrogen bonds among the organic molecules, resulting in the formation of the complex systems. Electrochemical performances of the complex electrolytes are evaluated with ac impedance spectroscopy, cyclic voltammetry (CV), and in a test electric double layer capacitor (EDLC), respectively. The LiClO4-acetamide electrolyte at molar ratio 1:5.5 exhibits the highest ionic conductivity, 1.25¡Á10-3 Scm-1 at 25C and 11.5¡Á10 -3 Scm-1 at 80C. The analysis for the CV behavior indicates that the electrochemical stability windowof these electrolytes is above 3V. The results demonstrate that these complex systems are promising electrolyte candidates for supercapacitor and probably other electrochemical devices.

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(Chemical Equation Presented) A facile and highly selective indium-mediated allylation of hydrazones utilizing BINOL ligands is described. Chiral (R)-3,3?-bistrifluoromethylBINOL afforded homoallylic amines in up to 97% ee with stoichiometric ligand. Employing only 10 mol % ligand afforded selectivity of up to 92% ee.

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Novel beta-isocyanatoethoxy silanes and a method for their preparation is provided in which a 2-oxazolidinone is reacted with a halosilane to form a novel intermediate silyl-2-oxazolidinone product. The intermediate is then exposed to heat under reduced pressure to convert it to a beta-isocyanatoethoxy silane. The difunctional monomeric products are useful as starting materials for a variety of silicone and polyurethane prepolymers and polymers.

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alpha-Amino allenephosphonates were easily prepared in two steps from protected amines, propargyl alcohols, and chlorophosphites. First, ynamides were synthesized from unprotected 1-bromopropargyl alcohols using a copper(II) catalyzed coupling reaction. In the second step, the previously prepared ynamides were transformed directly to allenes through a [2,3]-sigmatropic rearrangement of propargyl phosphites. This efficient method led to the formation of a series of alpha-amino allenephosphonates with diverse substituents on the amine, the phosphonate, and the allene moieties.

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By using Gd(OTf)3 as the catalyst, synthesis of 2,3-unsaturated-glycosides has been performed by Ferrier Rearrangement. A series of 2,3-unsaturated O-, S-, N-, and C-glycosides were obtained from 3,4,6-tri-O-acetyl-d-glucal, 3,4,6-tri-O-benzyl-d-glucal, and 3,4-di-O-acetyl-l-rhamnal under mild reaction conditions in good yields and high anomeric selectivities.

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Ethyl imidazole-1-carboxylate (EImC) as a carbonylating agent: Efficient synthesis of oxazolidin-2-ones from amino alcohols

Various substituted oxazolidin-2-ones were synthesized from the corresponding amino alcohols using ethyl imidazole- 1-carboxylate (EImC). Highly substituted and sterically hindered amino alcohols and amino alcohols having a free hydroxy group were cyclized to oxazolidin-2-ones efficiently. This method is simple and produces oxazolidin-2-ones in very good yield.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H1082NO – PubChem