Tag: M.W=50-100

Bilodeau, Camille published the artcileGenerating molecules with optimized aqueous solubility using iterative graph translation, Recommanded Product: N-Methylformamide, the main research area is candidate mol optimization aqueous solubility.

While mol. discovery is critical for solving many scientific problems, the time and resource costs of experiments make it intractable to fully explore chem. space. Here, we present a generative modeling framework that proposes novel mols. that are 1) based on starting candidate structures and 2) optimized with respect to one or more objectives or constraints. We explore how this framework performs in an applied setting by focusing on the problem of optimizing mols. for aqueous solubility, using an exptl. database containing data curated from the literature. The resulting model was capable of improving mols. with a range of starting solubilities. When synthetic feasibility was applied as a secondary optimization constraint (estimated using a combination of synthetic accessibility and retrosynthetic accessibility scores), the model generated synthetically feasible mols. 83.0% of the time (compared with 59.9% of the time without the constraint). To validate model performance exptl., a set of candidate mols. was translated using the model and the solubilities of the candidate and generated mols. were verified exptl. We addnl. validated model performance via exptl. measurements by holding out the top 100 most soluble mols. during training and showing that the model could rediscover 33 of those mols. To determine the sensitivity of model performance to dataset size, we trained the model on different subsets of the initial training dataset. We found that model performance did not decrease significantly when the model was trained on a random 50% subset of the training data but did decrease when the model was trained on subsets containing only less soluble mols. (i.e., the bottom 50%). Overall, this framework serves as a tool for generating optimized, synthetically feasible mols. that can be applied to a range of problems in chem. and chem. engineering.

Reaction Chemistry & Engineering published new progress about Solubility. 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

Ma, Juan published the artcileMn(II)-Catalyzed N-Acylation of Amines, Application In Synthesis of 123-39-7, the main research area is substituted amide preparation; amide amine acylation manganese catalyst; amine amide formylation manganese catalyst.

A protocol for synthesis of N-substituted amides such as R1R2NC(O)R3 [R1 = C6H5, C6H5CH2, 4-MeOC6H4CH2, etc.; R2 = H, Me, Et; R3 = H, Me, Et] was developed via Mn-catalyzed N-acylation/formylation of amines with high yields using N,N-dimethylformamide and other amides as the carbonyl source. The protocol was simple, does not require any acid, base, ligand or other additives and encompassed a broad substrate scope such as primary, secondary and heterocyclic amines.

Synthesis published new progress about Acylation. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.

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

Girase, Pankaj S. published the artcileFacile Synthesis of Amides through Transamidation with Iodine under Neat Conditions, Application In Synthesis of 123-39-7, the main research area is amine amide hydroxylamine hydrochloride iodine catalyst transamidation; amide preparation.

Iodine and NH2OH.HCl mediated transamidation of unactivated amides with a variety of amines under thermal/microwave irradiations was reported. The current strategy was effective for a wide variety of primary, secondary and tertiary amides and allows formylation, acylation and benzoylation of various amines. The primary advantages of the current protocol were simple, rapid, absence of metal catalyst, low-cost starting material as a solvent, and low environmental impact during the synthesis process.

ChemistrySelect published new progress about Acylation. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.

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

Tan, Tian published the artcilePrediction of infinite-dilution activity coefficients with neural collaborative filtering, Name: N-Methylformamide, the main research area is prediction infinite dilution activity coefficient neural collaborative filtering.

Accurate prediction of infinite dilution activity coefficient (γ∞) for phase equilibrium and process design is crucial. In this work, an exptl. γ∞ dataset containing 295 solutes and 407 solvents (21,048 points) is obtained through data integrating, cleaning, and filtering. The dataset is arranged as a sparse matrix with solutes and solvents as columns and rows, resp. Neural collaborative filtering (NCF), a modern matrix completion technique based on deep learning, is proposed to fully fill in the γ∞ matrix. Ten-fold cross-validation is performed on the collected dataset to test the effectiveness of the proposed NCF, proving that NCF outperforms the state-of-the-art phys. model and previous machine learning model. The completed γ∞ matrix makes solvent screening and extension of UNIFAC parameters possible. Taking two typical hard-to-sep. systems (benzene/cyclohexane and Me cyclopentane/n-hexane mixtures) as examples, the NCF-developed database provides high-throughput screening for separation systems in terms of solvent selectivity and capacity.

AIChE Journal published new progress about Algorithm. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Name: N-Methylformamide.

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

Vracko, M. published the artcileComparison of predictions of developmental toxicity for compounds of solvent data set, Application of N-Methylformamide, the main research area is developmental toxicity solvents data set artificial neural network; Developmental toxicity; Kohonen artificial neural network; VEGA HUB CAESAR model; VEGA HUB PG model; solvents.

We have considered a series of 235 compounds tech. classified as solvents. Chem., they belong to different classes. Their potential developmental toxicity was evaluated using two models available on platform VEGA HUB; model CAESAR and the Developmental/ Reproductive Toxicity library (PG) model. Models provide beside the prediction of developmental toxicity addnl. information on similar compounds from models training sets. In the report, first, we compare the predictions. Second, the sets of similar compounds have been used to implement the clustering scheme. The Kohonen artificial neural network method has been applied as a clustering method. The clusters obtained have been discussed for both models.

SAR and QSAR in Environmental Research published new progress about Algorithm. 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

Zhang, Deyi published the artcileHalogen Bond Involved Post-Treatment for Improved Performance of Printable Hole-Conductor-Free Mesoscopic Perovskite Solar Cells, Synthetic Route of 123-39-7, the main research area is post treatment mesoscopic perovskite solar cell.

Perovskite solar cells (PSCs) are considered to be the most promising next-generation photovoltaic technol. Among all the configurations of PSCs, the printable hole-conductor-free mesoscopic PSC (p-MPSC) has unique advantages on low cost, large-area fabrication and fabulous stability, which endows it with the greatest potential for industrialization. The interfacial recombination losses, especially at the perovskite/carbon interface, are the bottleneck for further improving the power conversion efficiency (PCE) of p-MPSCs. 2-Bromo-6-fluoronaphthalene is introduced as an interfacial modulator for p-MPSCs through post-treatment. The bromo-terminal acts as an electrophilic site to interact with the iodine ion in perovskite via the noncovalent halogen bond. Meanwhile, the fused ring of naphthalene is capable to accommodate electron d. that is attracted from the perovskite. This interaction induces a more favorable band structure at the interface. The hole extraction is promoted and the interfacial nonradiative recombination is inhibited. Accordingly, a champion p-MPSC with an improved PCE of 16.77% from 15.50% of the pristine device is obtained.

Solar RRL published new progress about Absorption. 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

Belic, Sanja published the artcileThermochromic behaviour and thermodynamics of cobalt(II) chloride complexes in ammonium nitrate + N-methylformamide mixture, Computed Properties of 123-39-7, the main research area is cobalt chloride complex ammonium nitrate methylformamide mixture thermodn.

In this paper thermochromic features of cobalt(II) were investigated in the binary mixture containing inorganic salt (ammonium nitrate) and mol. solvent (N-methylformamide) in order to find responsive thermochromic medium for possible application in a greenhouses for auto-regulated shading and solar protection. Absorption spectra of cobalt(II) in the NH4NO3 + zNMF (z = 3, 4, 5, 6 and 20) binary mixtures were recorded in the visible wavelength range in the presence of different cobalt(II) and chloride concentrations at five selected temperatures: 308.15; 318.15; 328.15; 338.15 and 348.15 K. From the obtained spectra, geometry, composition and speciation of the complexes were discussed. Influences of the temperatureand mixture composition on the absorption spectra were also analyzed. From an anal. of the spectra using two computer programs, it was concluded that the following complexes were formed: [Co(NO3)4(NMF)2]2-, [CoCl3(NO3)(NMF)2]2-and [CoCl4]2-. For these complexes stability constants were determined at all temperatures Thermodn.parameters were also calculated using the temperaturedependence of calculated stability constants

Journal of Molecular Liquids published new progress about Absorption. 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

Sun, Lihua published the artcileSolubility, density and refractive index of formamide/N-methylformamide/N, N-dimethylformamide + rubidium bromide/cesium bromide + water ternary systems, Recommanded Product: N-Methylformamide, the main research area is formamide DMF rubidium bromide water ternary system refractive index.

The Solubility, d. and refractive index of the formamide(FA)/N-methylformamide(NMF)/N,N-dimethylformamide(DMF) + rubidim bromide/cesium bromide+ water ternary systems were determined at (283.15, 298.15 and 313.15) K. The solubility of the RbBr and CsBr decrease significantly when adding amides into the aqueous solution The variation trend of d. is consistent with solubility, and the change of the refractive index is different. The isothermal exptl. solubility was correlated by the NRTL model and the UNIQUAC model. The isothermal solubility, d. and refractive index of the ternary systems were fitted by the four parameter equation. Moreover, the mean activity coefficients of the FA/NMF/DMF + RbBr/CsBr + H2O systems at exptl. temperatures were obtained through the UNIQUAC model. Besides, to investigate the temperature effect on the solid-liquid equilibrium, the multiple temperatures solubility was fitted by the modified Apelbl at equation and the λh equation.

Journal of Molecular Liquids published new progress about Absorption. 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

Rakipov, Ilnaz T. published the artcileFTIR spectral study of intermolecular interactions of C=O groups of amides in solution, Application In Synthesis of 123-39-7, the main research area is amide solution intermol interaction FTIR spectra.

The work is devoted to the evaluation and anal. of intermol. interactions of amides in solution The absorption frequencies of the C = O groups of N-methylformamide, N-methylacetamide, N,N-dimethylformamide, and N,N-dimethylacetamide in a series of solvents were measured by IR spectroscopy. An approach based on the thermochem. parameter SVW was used in order to estimate the contributions in intermol. interaction. Solvation effects on the stretching vibrations of the C = O groups of the amides were evaluated in this work and the same type of effects of the medium on the frequencies of the C = O groups of different amides was shown. The absorption frequencies of the C = O groups of N-methylformamide and N,N-dimethylformamide with methanol, ethanol or butanol in aprotic and proton-donor solvents were measured. The cooperative effects of hydrogen bonds of C = O groups of amides in the environment of associated solvents have been evaluated.

Journal of Molecular Liquids published new progress about Absorption. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Application In Synthesis of 123-39-7.

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

Cheng, Xian published the artcileExperimentally determined strengths of favorable and unfavorable interactions of amide atoms involved in protein self-assembly in water, COA of Formula: C2H5NO, the main research area is protein folding self assembly amide hydrogen bonding sp interaction; additivity; amide atom interactions; aqueous interactions; preferential interactions; thermodynamics.

Folding and other protein self-assembly processes are driven by favorable interactions between O, N, and C unified atoms of the polypeptide backbone and side chains. These processes are perturbed by solutes that interact with these atoms differently than water does. Amide NHA·A·A·O=C hydrogen bonding and various π-system interactions have been better characterized structurally or by simulations than exptl. in water, and unfavorable interactions are relatively uncharacterized. To address this situation, we previously quantified interactions of alkyl ureas with amide and aromatic compounds, relative to interactions with water. Anal. yielded strengths of interaction of each alkylurea with unit areas of different hybridization states of unified O, N, and C atoms of amide and aromatic compounds Here, by osmometry, we quantify interactions of 10 pairs of amides selected to complete this dataset. An anal. yields intrinsic strengths of six favorable and four unfavorable atom-atom interactions, expressed per unit area of each atom and relative to interactions with water. The most favorable interactions are sp2O-sp2C (lone pair-π, presumably n-π*), sp2C-sp2C (π-π and/or hydrophobic), sp2O-sp2N (hydrogen bonding) and sp3C-sp2C (CH-π and/or hydrophobic). Interactions of sp3C with itself (hydrophobic) and with sp2N are modestly favorable, while sp2N interactions with sp2N and with amide/aromatic sp2C are modestly unfavorable. Amide sp2O-sp2O interactions and sp2O-sp3C interactions are more unfavorable, indicating the preference of amide sp2O to interact with water. These intrinsic interaction strengths are used to predict interactions of amides with proteins and chem. effects of amides (including urea, N-ethylpyrrolidone [NEP], and polyvinylpyrrolidone [PVP]) on protein stability.

Proceedings of the National Academy of Sciences of the United States of America published new progress about Additivity. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, COA of Formula: C2H5NO.

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