Month: November 2022

Kadam, Abhishek A. published the artcileNi-Catalyzed Three-Component Alkene Carboacylation Initiated by Amide C-N Bond Activation, Computed Properties of 7465-88-5, the main research area is alkene amide tetraarylborate nickel catalyst chemoselective diastereoselective carboacylation; functionalized ketone stereoselective preparation.

The nickel-catalyzed intermol. carboacylation of alkenes with amides and tetraarylborates is presented. Bicyclic alkenes are readily functionalized with a variety of N-benzoyl-N-phenylbenzamides and triarylboranes, which are generated in situ from the corresponding tetraarylborates, to synthesize ketone products in up to 91% yield. Preliminary mechanistic studies suggest that migratory insertion precedes transmetalation and that reductive elimination is the turnover-limiting step. These reactions occur with excellent chemoselectivity and diastereoselectivity in the absence of a directing/chelating group and further demonstrate amides as practical acyl electrophiles for alkene dicarbofunctionalization reactions.

ACS Catalysis published new progress about Acylation catalysts. 7465-88-5 belongs to class amides-buliding-blocks, name is 4-Methoxy-N-phenylbenzamide, and the molecular formula is C14H13NO2, Computed Properties of 7465-88-5.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Samuilov, A. Ya. published the artcileCatalytic Metathesis of N-Methylformamide with Dimethyl Carbonate by Alcohol Associates, SDS of cas: 123-39-7, the main research area is methylformamide dimethyl carbonate alc catalytic metathesis.

The mechanism of N-methylformamide metathesis with di-Me carbonate, which leads to the formation of N,O-di-Me carbamate, is studied using the quantum-chem. B3LYP/6-311++G(df,p) approach. The reaction consists of three stages: the conversion of formamide to iminol; the adding of di-Me carbonate at the azomethine bond of iminol; and decomposition of the resulting product into carbamate and Me formate. The second stage limits the rate of interaction. All stages proceed through concerted cyclic transition state, and all of them are catalyzed efficiently by a monomer and a dimer of methanol.

Russian Journal of Physical Chemistry A published new progress about Activation enthalpy. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, SDS of cas: 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Chong, Delano P. published the artcileCalculation of reliable non-resonant Kα X-ray emission spectra of organic molecules and other small molecules, Quality Control of 123-39-7, the main research area is K shell ionization energy x ray emission spectra.

For reliable calculation of vertical ionization energies (VIEs) of both core and valence electrons of gas-phase organic mols. and other small mols., we developed DFT procedures in 1999 and 2009. The difference between core and valence VIEs give the energies for X-ray emission spectra (XES). The dipole matrix elements between core and valence electrons required for calculation of the XES intensities are now easily available. The simple procedure for calculation of reliable XES is demonstrated by comparison with known XES for H2O(g), NH3(g), CO(g), CO2(g), N2(g), and NNO(g). Consequently, the XES of H2CO(g), formamide(g), 1-nitrosamine(g), N-methylformamide(g), 1-nitrosoaziridine(g), and oxirane(g) are predicted with confidence.

Canadian Journal of Chemistry published new progress about Ionization potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Quality Control of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Gregory, Kasimir P. published the artcileA quantum chemical molecular dynamics repository of solvated ions, Computed Properties of 123-39-7, the main research area is IonSolvR quantum chem mol dynamics repository solvated ion.

The importance of ion-solvent interactions in predicting specific ion effects in contexts ranging from viral activity through to electrolyte viscosity cannot be underestimated. Moreover, investigations of specific ion effects in nonaqueous systems, highly relevant to battery technologies, biochem. systems and colloid science, are severely limited by data deficiency. Here, we report IonSolvR – a collection of more than 3,000 distinct nanosecond-scale ab initio mol. dynamics simulations of ions in aqueous and non-aqueous solvent environments at varying effective concentrations D. functional tight binding (DFTB) is used to detail the solvation structure of up to 55 solutes in 28 different protic and aprotic solvents. DFTB is a fast quantum chem. method, and as such enables us to bridge the gap between efficient computational scaling and maintaining accuracy, while using an internally-consistent simulation technique. We validate the database against exptl. data and provide guidance for accessing individual IonSolvR records.

Scientific Data published new progress about Databases (IonSolvR). 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Jones, Christopher R. published the artcileCan a C-H···O Interaction Be a Determinant of Conformation?, HPLC of Formula: 359-38-6, the main research area is nonconventional hydrogen bond conformation crystal structure fluoroamide.

Whether nonconventional hydrogen bonds, such as the C-H···O interaction, are a consequence or a determinant of conformation is a long-running and unresolved issue. Here we outline a solid-state and quantum mech. study designed to investigate whether a C-H···O interaction can override the significant trans-planar conformational preferences of α-fluoroamide substituents. A profound change in dihedral angle from trans-planar(OCCF) to cis-planar(OCCF) observed on introducing an acceptor group for a C-H···O hydrogen bond is consistent with this interaction functioning as a determinant of conformation in certain systems. This testifies to the potential influence of the C-H···O hydrogen bond and is consistent with the assignment of this interaction as a contributor to overall conformation in both model and natural systems.

Journal of the American Chemical Society published new progress about Bond angle, dihedral. 359-38-6 belongs to class amides-buliding-blocks, name is 2,2-Difluoroacetamide, and the molecular formula is C2H3F2NO, HPLC of Formula: 359-38-6.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Kang, Kyongok published the artcileSolvent-dependent morphology and anisotropic microscopic dynamics of cellulose nanocrystals under electric fields, Related Products of amides-buliding-blocks, the main research area is review elec field cellulose nanocrystal anisotropic microscopic dynamic; solvent dependent morphol review.

Cellulose nanocrystals (CNCs) are interesting for the construction of biomaterials for energy delivery and packaging purposes. The corresponding processing of CNCs can be optimized through the variation of intercellulose interactions by employing different types of solvents, and thereby varying the degree of cellulose hydrogen bonding. The aim of this work is (i) to show how different types of solvents affect the self-assembled morphol. of CNCs, (ii) to study the microscopic dynamics and averaged orientations on the CNCs in aqueous suspensions, including the effect of externally imposed elec. fields, and (iii) to explore the nonlinear optical response of CNCs. The homogeneity of self-assembled chiral-nematic phase depends on both the polarity of the solvent and the CNC concentration The variation of the chiral-nematic pitch length with concentration, as determined from real-space and Fourier images, is found to be strongly solvent dependent. The anisotropic microdynamics of CNCs suspension exhibits two modes, related to diffusion parallel and perpendicular to the (chiral-) nematic director. We have found also the coupling between translational and orientational motion, due to existing correlation length of twisted nematic elasticity. Preliminary second-harmonic generation experiments are performed, which reveal that relatively high field strengths are required to reorient chiral-nematic domains of CNCs.

Physical Review E published new progress about Biological materials. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Ford, Hunter O. published the artcileComparison of single-ion conducting polymer gel electrolytes for sodium, potassium, and calcium batteries: influence of polymer chemistry, cation identity, charge density, and solvent on conductivity, Synthetic Route of 123-39-7, the main research area is polymer gel electrolyte sodium potassium calcium batteries conductivity.

From the standpoint of material diversification and sustainability, the development of so-called “”beyond lithium-ion”” battery chemistries is important for the future of energy storage. Na, K, and Ca are promising as the basis for battery chemistries in that these elements are highly abundant. Here, a series of single-ion conducting polymer electrolytes (SIPEs) for Na, K, and Ca batteries are synthesized and investigated. The two classes of metal cation neutralized SIPEs compared are crosslinked poly(ethylene glycol) dimethacrylate-x-styrene sulfonate (PEGDMA-SS) and poly(tetrahydrofuran) diacrylate-x-4-styrenesulfonyl (trifluoromethylsulfonyl)imide (PTHFDA-STFSI); three cation types, three charge densities, and four swelling states are examined The impact on conductivity of all of these parameters is studied, and in conjunction with small angle X-ray scattering (SAXS), it is found that promoting ion dissociation and preventing the formation of dense ionic aggregates facilitates ion transport. These results indicate many of the lessons learned from the Li SIPE literature can be translated to beyond Li chemistries. At 25°C, the best performing Na/K and Ca exchanged polymers yield active cation conductivity on the order of 10-4 S/cm and 10-6 S/cm, resp., for ethylene carbonate:propylene carbonate gelled SIPEs, and 10-5 S/cm and 10-7 S/cm, resp., for glyme gelled SIPEs.

Batteries (Basel, Switzerland) published new progress about Battery electrolytes. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Synthetic Route of 123-39-7.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Wellhofer, Isabelle published the artcileFunctionalized helical β-peptoids, Computed Properties of 343338-28-3, the main research area is functionalized helical peptoid synthesis helix conformation crystal structure; peptide folding chirality CD; aza Michael addition peptide coupling.

Peptidomimetic foldamers adopting well-defined three-dimensional structures while being stable toward proteolysis are of interest in biomedical research, chem. biol., and biomimetic materials science. Despite their backbone flexibility, β-peptoids containing N-(S)-1-(1-naphthyl)ethyl (Ns1npe) side chains can fold into unique triangular prism-shaped helixes. We report herein the successful introduction of amino groups onto robustly folded β-peptoid helixes by construction and incorporation of novel chiral building blocks. This is the first example of an X-ray crystal structure of a linear β-peptoid containing more than one type of side chain. We thus present a unique foldamer design comprising a robustly folded core with functionalized side chains protruding perpendicular to the helical axis to provide a highly predictable display of functional groups. This work paves the way for development of β-peptoid foldamers with a desired function, such as catalytic properties or as scaffolds enabling polyvalent display.

Journal of Organic Chemistry published new progress about Aza-Michael reaction. 343338-28-3 belongs to class amides-buliding-blocks, name is (S)-2-Methylpropane-2-sulfinamide, and the molecular formula is C4H11NOS, Computed Properties of 343338-28-3.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Wang, Meng published the artcileChemical characteristics and sources of nitrogen-containing organic compounds at a regional site in the North China Plain during the transition period of autumn and winter, Related Products of amides-buliding-blocks, the main research area is chem source nitrogen containing organic compound regional; transition period autumn winter; Nitrogen-containing organic compounds; North China Plain; Receptor model; Source apportionment.

Organic nitrogen constitutes a significant fraction of the nitrogen budget in particulate matter (PM). However, the composition and sources of nitrogen-containing organic compounds (NOCs) in PM remain unclear currently in North China Plain (NCP), China. Rare local or regional studies on NOCs were conducted. In this study, ambient fine particles (PM2.5) were collected in Xianghe, a regional background site in NCP, from 26 Oct. to 26 Dec. 2017. The insights from this study include NOC mol. identification, concentration level, and NOC sources and origins. Specifically, we have identified and quantified >90 NOC species, with urea being the most abundant, accounting for 39.7 ± 4.7% of the total NOC followed by free amino acids (FAAs; 21.9 ± 1.5%), cyclic NOCs (15.3 ± 4.5%), amines (14.8 ± 1.5%), alkyl amides (5.8 ± 0.5%), isocyanates (1.7 ± 0.2%), and nitriles (1.1 ± 0.2%). The time series of FAAs was well correlated (r = 0.51-0.68, p < 0.01) with the organic marker of levoglucosan and was moderately correlated with Ox (r = 0.29-0.41, p < 0.01), suggesting biomass burning and secondary formation were important FAAs sources. We also show that amines can be oxidized and/or reacted by aqueous-phase processing to form secondary aerosols, which are further enhanced by the involvement of iron in the catalytic process. Using the receptor model of pos. matrix factorization (PMF), six factors were identified including coal combustion, crustal sources, biomass burning, industry-related sources, traffic emissions, and secondary aerosols. Source apportionment of NOC shows biomass burning was the dominant factor, accounting for 31.8% of the total NOCs. This study provides a unique dataset of NOCs at this regional background site in the NCP, with the insights of NOC chem. composition and sources gained in this study being important for future NOC modeling as well as NOC health effects studies. Science of the Total Environment published new progress about Atmospheric aerosols. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Related Products of amides-buliding-blocks.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics

Seleem, Mohammed A. published the artcileSecond-Generation Phenylthiazole Antibiotics with Enhanced Pharmacokinetic Properties, Safety of 4-Butylthiobenzamide, the main research area is methicillin resistant Staphylococcus aureus antibacterial phenylthiazole preparation; thiazole phenyl preparation methicillin resistant Staphylococcus aureus antibacterial.

A series of second-generation analogs for 2-(1-(2-(4-butylphenyl)-4-methylthiazol-5-yl)ethylidene)aminoguanidine have been synthesized and tested against methicillin-resistant Staphylococcus aureus (MRSA). The compounds were designed with the objective of improving pharmacokinetic properties. This main aim has been accomplished by replacing the rapidly hydrolyzable Schiff-base moiety of first-generation members with a cyclic, unhydrolyzable pyrimidine ring. The hydrazide-containing analog I was identified as the most potent analog constructed thus far. The corresponding amine was 8 times less active. Finally, incorporating the nitrogenous side chain within an aromatic system completely abolished the antibacterial character. Replacement of the Bu group with cyclic bioisosteres revealed cyclohexenyl analog II, which showed significant improvement in in vitro anti-MRSA potency. Increasing or decreasing the ring size deteriorated the antibacterial activity. Compound I demonstrated a superior in vitro and in vivo pharmacokinetic profile, providing compelling evidence that this particular analog is a good drug candidate worthy of further anal.

Journal of Medicinal Chemistry published new progress about Antibacterial agents. 1208077-46-6 belongs to class amides-buliding-blocks, name is 4-Butylthiobenzamide, and the molecular formula is C11H15NS, Safety of 4-Butylthiobenzamide.

Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics