Month: November 2022

Wang, Yi-Gui published the artcileThe Reactivity of Ambident Nucleophiles: Marcus Theory or Hard and Soft Acids and Bases Principle?, Product Details of C2H5NO, the main research area is alkyl halide ambident nucleophile reactivity electron delocalization charge hardness; Marcus theory; ambident reactivity; atom and molecule hardness; conceptual DFT; delocalization index; electron affinity; hard and soft acids and bases (HSAB) principle; ionization potential; localization index; maximum hardness principle (MHP).

The model reactions CH3X + (NH-CH=O)M → CH3-NH-NH=O or NH=CH-O-CH3 + MX (M = none, Li, Na, K, Ag, Cu; X = F, Cl, Br) are investigated to demonstrate the feasibility of Marcus theory and the hard and soft acids and bases (HSAB) principle in predicting the reactivity of ambident nucleophiles. The delocalization indexes (DI) are defined in the framework of the quantum theory of atoms in mols. (QT-AIM), and are used as the scale of softness in the HSAB principle. To react with the ambident nucleophile NH=CH-O-, the carbocation H3C+ from CH3X (F, Cl, Br) is actually a borderline acid according to the DI values of the forming C···N and C···O bonds in the transition states (between 0.25 and 0.49), while the counter ions are divided into three groups according to the DI values of weak interactions involving M (M···X, M···N, and M···O): group I (M = none, and Me4N) basically show zero DI values; group II species (M = Li, Na, and K) have noticeable DI values but the magnitudes are usually less than 0.15; and group III species (M = Ag and Cu(I)) have significant DI values (0.30-0.61). On a relative basis, H3C+ is a soft acid with respect to group I and group II counter ions, and a hard acid with respect to group III counter ions. Therefore, N-regioselectivity is found in the presence of group I and group II counter ions (M = Me4N, Li, Na, K), while O-regioselectivity is observed in the presence of the group III counter ions (M = Ag, and Cu(I)). The hardness of atoms, groups, and mols. is also calculated with new functions that depend on ionization potential (I) and electron affinity (A) and use the at. charges obtained from localization indexes (LI), so that the regioselectivity is explained by the at. hardness of reactive nitrogen atoms in the transition states according to the maximum hardness principle (MHP). The exact Marcus equation is derived from the simple harmonic potential energy parabola, so that the concepts of activation free energy, intrinsic activation barrier, and reaction energy are completely connected. The required intrinsic activation barriers can be either estimated from ab initio calculations on reactant, transition state, and product of the model reactions, or calculated from identity reactions. The counter ions stabilize the reactant through bridging N- and O-site of reactant of identity reactions, so that the intrinsic barriers for the salts are higher than those for free ambident anions, which is explained by the increased reorganization parameter Δr. The proper application of Marcus theory should quant. consider all three terms of Marcus equation, and reliably represent the results with potential energy parabolas for reactants and all products. For the model reactions, both Marcus theory and HSAB principle/MHP principle predict the N-regioselectivity when M = none, Me4N, Li, Na, K, and the O-regioselectivity when M = Ag and Cu(I).

Journal of Computational Chemistry published new progress about Atomic charge. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Product Details of C2H5NO.

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

Ochmann, Miguel published the artcileR-Group stabilization in methylated formamides observed by resonant inelastic X-ray scattering, Application of N-Methylformamide, the main research area is formaide inelastic Xray scattering stabilization energy transfer.

The inherent stability of methylated formamides is traced to a stabilization of the deep-lying σ-framework by resonant inelastic X-ray scattering at the nitrogen K-edge. Charge transfer from the amide nitrogen to the Me groups underlie this stabilization mechanism that leaves the aldehyde group essentially unaltered and explains the stability of secondary and tertiary amides.

Chemical Communications (Cambridge, United Kingdom) published new progress about Atomic charge. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.

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

Chopra, Geetanjali published the artcileElucidating the intermolecular hydrogen bonding interaction of proline with amides-quantum chemical calculations, Computed Properties of 123-39-7, the main research area is proline formamide hydrogen bond complex electrostatic potential stabilization energy.

The hydrogen-bonded complexes formed between proline and amides have been investigated completely by the use of computational methods such as Atoms In Mols. (AIM), Natural Bond Orbitals (NBO), and Mol. Electrostatic Surface Potential (MESP). All computations are based on structural models previously generated at wB97XD/aug-cc-pVDZ level. The amide mol. interacts with proline, in a pair of amideC=O···H-OPro and amideN-H···O=CPro hydrogen bonds (HBs), forming eight-membered ring structure in the most stable complexes. The substitution of N-Me in formamide strengthens the amideC=O···H-X (X = O, N of proline) HBs, whereas weakens the amideN-H···O/NPro and amideC-H···O/NPro HB interactions. The tendency of N-H of amide to act as HB donor is found to be far better than the N-H of amino group of proline. On the basis of vibrational frequency calculations, the red and blue shifting of proton donor fragment X-H (X = O, N, C) has also been analyzed.

Structural Chemistry published new progress about Atomic charge. 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

Hong, W. David published the artcileAWZ1066S, a highly specific anti-Wolbachia drug candidate for a short-course treatment of filariasis, COA of Formula: C7H5F3N2O, the main research area is AWZ1066S antibacterial antifilarial pharmacokinetics toxicity Wolbachia filariasis; anti-Wolbachia; drug discovery; lymphatic filariasis; macrofilaricide; onchocerciasis.

Onchocerciasis and lymphatic filariasis are two neglected tropical diseases that together affect ∼ 157 million people and inflict severe disability. Both diseases are caused by parasitic filarial nematodes with elimination efforts constrained by the lack of a safe drug that can kill the adult filaria (macrofilaricide). Previous proof-of-concept human trials have demonstrated that depleting > 90% of the essential nematode endosymbiont bacterium, Wolbachia, using antibiotics, can lead to permanent sterilization of adult female parasites and a safe macrofilaricidal outcome. AWZ1066S is a highly specific anti-Wolbachia candidate selected through a lead optimization program focused on balancing efficacy, safety and drug metabolism/pharmacokinetic (DMPK) features of a thienopyrimidine/quinazoline scaffold derived from phenotypic screening. AWZ1066S shows superior efficacy to existing anti-Wolbachia therapies in validated preclin. models of infection and has DMPK characteristics that are compatible with a short therapeutic regimen of 7 days or less. This candidate mol. is well-positioned for onward development and has the potential to make a significant impact on communities affected by filariasis.

Proceedings of the National Academy of Sciences of the United States of America published new progress about Anthelmintics. 959108-47-5 belongs to class amides-buliding-blocks, name is 2-(Trifluoromethyl)nicotinamide, and the molecular formula is C7H5F3N2O, COA of Formula: C7H5F3N2O.

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

Hoyt, Scott B. published the artcileDiscovery of Triazole CYP11B2 Inhibitors with in Vivo Activity in Rhesus Monkeys, Computed Properties of 292170-96-8, the main research area is triazole preparation aldosterone synthase inhibitor; Aldosterone synthase; CYP11B2; hit-to-lead; hypertension.

Hit-to-lead efforts resulted in the discovery of compound I, a potent CYP11B2 inhibitor that displays high selectivity vs. related CYPs, good pharmacokinetic properties in rat and rhesus, and lead-like phys. properties. In a rhesus pharmacodynamic model, compound I displays robust, dose-dependent aldosterone lowering efficacy, with no apparent effect on cortisol levels.

ACS Medicinal Chemistry Letters published new progress about Aldosteronism. 292170-96-8 belongs to class amides-buliding-blocks, name is 5-Bromo-N,N-dimethylnicotinamide, and the molecular formula is C8H9BrN2O, Computed Properties of 292170-96-8.

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

Fan, Zhen-Guo published the artcilePyrolysis study of N, N-dimethylformamide at low pressure, Application of N-Methylformamide, the main research area is low pressure DMF pyrolysis.

N, N-dimethylformamide (DMF) is a kind of general solvent in Li-ion industry and nitrogen-containing component of amines fuels. The trace vapor of DMF is very harmful to human and environment, which could be treated by pyrolysis. The pyrolysis of DMF was newly carried out in a flow reactor at 30 Torr within 873-1273 K. Synchrotron radiation single photoionization coupled with mol. beam mass spectrometry was employed to detect the reactants, intermediates and products. 26 species were identified and quantified. Products related to NOx, such as nitrosomethane, nitrosyl cyanide and N-methylformamide were identified. With the temperature increasing, the mole fractions of species tend to increase monotonically, while nitrosyl cyanide, Et radical, cyclopropane, carbon monoxide, ethanol, acetaldehyde and ethanol exhibit peak-shaped curves. Hydrogen abstractions and dissociations are the main initial pathways of DMF consumption. As the main hydrocarbon products, methane and ethylene are predominantly formed by the H abstraction reaction by Me radical and the β-scission of Et radical, resp. Carbon monoxide is mainly generated from the dissociation of DMF and its mole fraction is at the same level as the fuel DMF. HCN is the most abundant product among all the carbonitride species via H abstraction of CH2 =NH as well as the collisions of CN with alkanes and aldehydes. These results provide a theor. basis for further study of treating DMF in the exhaust fumes through pyrolysis and have reference value for the clean utilization of amine fuels.

Journal of Analytical and Applied Pyrolysis published new progress about Air pollution. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.

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

Grande, Silvia published the artcileRadicals and ions formed in plasma-treated organic solvents: a mechanistic investigation to rationalize the enhancement of electrospinnability of polycaprolactone, Application of N-Methylformamide, the main research area is polycaprolactone electrospinnability organic solvent pressure plasma jet; chloroform; dimethylformamide (DMF); non-thermal plasma (NTP); plasma jet in liquid; spin-trapping.

This paper reports and discusses the beneficial effects on the quality of electrospun polycaprolactone nanofibers brought about by pretreatment of the solvent with non-thermal plasma. Chloroform/dimethylformamide 9:1 (CHCl3:DMF 9:1) and pure chloroform were pretreated by a few minute exposure to the plasma generated by an atm. pressure plasma jet (APPJ). Interestingly, when pure chloroform was used, the advantages of plasma pretreatment of the solvent were way less pronounced than found with the CHCl3:DMF 9:1 mixture The chem. modifications induced by the plasma in the solvents were investigated by means of complementary anal. techniques. GC-MS revealed the formation of solvent-derived volatile products, notably tetrachloroethylene (C2Cl4), 1,1,2,2-tetrachloroethane (C2H2Cl4), pentachloroethane (C2HCl5), hexachloroethane (C2Cl6) and, in the case of the mixed solvent, also N-methylformamide (C2H5NO). The chlorinated volatile products are attributed to reactions of ·Cl and Cl-containing Me radicals and carbenes formed in the plasma-treated solvents. ·Cl and ·CCl3 radicals were detected and identified by EPR spectroscopy analyses. Ion chromatog. revealed the presence of Cl-, NO-3, and HCOO- (the latter only in the presence of DMF) in the plasma-treated solvents, thus accounting for the observed increased conductivity and acidification of the solvent after plasma treatment. Mechanisms for the formation of these solvent derived products induced by plasma are proposed and discussed. The major role of radicals and ions in the plasma chem. of chloroform and of the chloroform/dimethylformamide mixture is highlighted. The results provide insight into the interaction of plasma with organic solvents, a field so far little explored but holding promise for interesting applications.

Frontiers in Chemistry (Lausanne, Switzerland) published new progress about Acidification. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application of N-Methylformamide.

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

Huang, Yangyi published the artcileMeasurement and Correlation of Solubilities of Isophthalic Acid and m-Toluic Acid in Different Organic Solvents from 287.65 to 347.45 K, Synthetic Route of 123-39-7, the main research area is isophthalic toluic acid solubility organic polar solvent thermodn correlation.

In this study, the solubilities of isophthalic acid (IPA) in N-methylformamide (NMFM), N-methylformanilide (NMFL), propanoic acid (PA), sulfolane, and DMSO and m-toluic acid (m-TA) in acetone, cyclohexanone (CYC), 1-methyl-2-pyrrolidinone, NMFM, NMFL, N,N-dimethylformamide, PA, sulfolane, and DMSO were determined by the dynamic laser method at atm. pressure (101.2 kPa), and the solubility ratios between IPA and m-TA in different solvents were calculated The temperature range of the experiment was between 290.15 and 348.15 K, in which the solubilities of IPA and m-TA in selected solvents were pos. correlated with temperature The maximum ratio between the mole fraction of solubilities of m-TA and IPA was in CYC and ranged from 68 to 84 for the temperature range under study. The exptl. data were correlated by the Apelblat model, the Buchowski-Ksiazczak λh model, and the modified nonrandom two-liquid (NRTL) activity coefficient model.

Journal of Chemical & Engineering Data published new progress about Polar solvents. 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

Shu, Zirui published the artcileMeasurement and Correlation of Solubilities of 4-Methylbenzoic Acid and Terephthalic Acid in Eight Organic Solvents, Safety of N-Methylformamide, the main research area is solubility methylbenzoic terephthalic acid organic polar solvent thermodn.

The solubility of 4-methylbenzoic acid and terephthalic acid in N-methylformamide, 1,3-dimethyl-2-imidazolidinone, N-methylformanilide, 2-ethyl-1-hexanol, THF, cyclohexanone, acetophenone, and ethylene glycol di-Et ether was measured using the laser dynamic method under 101.3 kPa at the temperature ranging from 293.65 to 344.35 K. The measured results showed that the solubility of 4-methylbenzoic acid and terephthalic acid increased with the increasing temperature The solubility of 4-methylbenzoic acid is greater than that of terephthalic acid in the same solvents. The modified Apelblat model and the modified nonrandom two-liquid (NRTL) activity coefficient model were utilized to correlate the solubility of 4-methylbenzoic acid and terephthalic acid in each solvent. The calculated solubility agreed satisfactorily with the measured results with 1.67/1.91% averaged relative deviation (ARD) for terephthalic acid and 0.62/0.69% for 4-methylbenzoic acid in the modified NRTL/Apelblat model, resp. The result of the Akaike Information Criterion (AIC) anal. showed that the modified Apelblat model was better at correlating the solubility of 4-methylbenzoic acid in 1,3-dimethyl-2-imidazolidinone, ethylene glycol di-Et ether, THF, acetophenone, N-methylformamide, acetophenone, and terephthalic acid in 1,3-dimethyl-2-imidazolidinone; the modified NRTL model performs better in correlating the solubility of 4-methylbenzoic acid in N-methylformanilide, N-methylformamide, 2-ethyl-1-hexanol, and terephthalic acid in 2-ethyl-1-hexanol, 2-ethyl-1-hexanol, and cyclohexanone N-methylformanilide.

Journal of Chemical & Engineering Data published new progress about Polar solvents. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Safety of N-Methylformamide.

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

Mako, Eva published the artcileInfluencing parameters of direct homogenization intercalation of kaolinite with urea, dimethyl sulfoxide, formamide, and N-methylformamide, Recommanded Product: N-Methylformamide, the main research area is kaolinite urea dimethyl sulfoxide formamide methylformamide homogenization intercalation.

A detailed investigation of the influencing parameters of the homogenization intercalation method was carried out for a medium-defect kaolinite (Hinckley index = 0.8). The direct synthesis of kaolinite-urea, kaolinite-dimethyl sulfoxide, kaolinite-formamide, and kaolinite-N-methylformamide complexes was systematically studied and the effect of the reaction parameters was analyzed. The Avrami-Erofeev equation modified for diffusion was applied to describe the intercalation kinetics. The present study revealed that the homogenization method reduces the shortcomings of the conventional solution and mechanochem. methods. The homogenization method requires an order of magnitude lower amount of reagents, and results in low-defect complex structures identical to those obtained by the solution method, with a high degree of intercalation. Comparing the studied reaction parameters, the intercalation of kaolinite with urea, DMSO, and N-methylformamide strongly depends on the aging temperature Heating at slightly above room temperature (60°C or 80°C) makes it possible to complete the intercalation in a short time, while at room temperature the maximum intercalation can take ten times longer. In the case of formamide, the aging temperature has a weaker effect; the reaction rate constant of its intercalation did not increase significantly up to 50°C.

Applied Clay Science published new progress about Homogenization. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Recommanded Product: N-Methylformamide.

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