Author: Jessica.F

On August 31, 2021, Carvalho, Fernando Marques; So, Yuri Alves de Oliveira; Wernik, Alessandra Sofia Kiametis; Silva, Monica de Abreu; Gargano, Ricardo published an article.Computed Properties of 144-80-9 The title of the article was Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules. And the article contained the following:

Accurate calculation of the acid dissociation constant (pKa) has fundamental importance for the description of mol. systems with pharmacol. activities. The search for a more appropriate procedure for its determination is always welcome and has aroused increasing interest from the scientific community. In this sense, this work presents a computational study involving the combination of ten DFT functionals (M062X, M06L, B3LYP, BLYP, PBEPBE, BP86, LC-BLYP, SPBE, CAM-B3LYP, LC-PBEPBE) and HF method, eight basis set functions (6-311G, 6-311 + G, 6-311G(d,p), 6-311 + G(d,p), 6-311+ +G(d,p), 6-311(2d,2p), 6-311+ +G(2d,2p), and aug-cc-pVDZ), and three solvation models (SMD, PCM, and CPCM) for an accurate sulfachloropyridazine (SCR) pKa determination It was found that the smallest deviation (0.02 unit of pKa) between the current study and exptl. result was achieved with the BLYP/6-311 + G(d,p)/PCM combination. Therefore, this combination was extended to calculate the pKa of six SCR similar mols. selected through the eletroshape similarity method. For all these mols., the difference between the obtained results and exptl. data ranged between 0.14 and 0.69 units of pKa. This feature suggests that the obtained combination can determine pKa with exptl. precision for complexes that are formed by sulfonamide functional group (SO2NHR). The experimental process involved the reaction of N-((4-Aminophenyl)sulfonyl)acetamide(cas: 144-80-9).Computed Properties of 144-80-9

The Article related to sulfonamide dissociation constant deprotonation substituent effect, acid dissociation constant (pka), dft, electroshape similarity, sulfonamide molecules, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Computed Properties of 144-80-9

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

On July 20, 2020, Persson, Ingmar; Lundberg, Daniel; Bajnoczi, Eva G.; Klementiev, Konstantin; Just, Justus; Sigfridsson Clauss, Kajsa G. V. published an article.Computed Properties of 685-91-6 The title of the article was EXAFS Study on the Coordination Chemistry of the Solvated Copper(II) Ion in a Series of Oxygen Donor Solvents. And the article contained the following:

The structures of the solvated Cu(II) ion in H2O and nine organic oxygen donor solvents with similar electron-pair donor ability, but with different space-demanding properties at coordination, were studied by EXAFS. N,N’-Dimethylpropyleneurea and N,N,N’,N’-tetramethylurea are sufficiently space demanding at coordination to make the axial positions not accessible, resulting in square-planar Cu(II) solvate complexes with an intense green color. The mean Cu-O bond distances in these two solvate complexes are 1.939(3) and 1.935(3) Å, resp. The best fits of the remaining solvates, which are light blue in different hues, were obtained with a Jahn-Teller distorted-octahedral model consisting of four strongly bound solvent mols. in the equatorial positions at 1.96(2) Å and two in the axial positions but with different Cu-Oax bond distances: ∼2.15 and 2.32 Å. This is in agreement with observations in solid-state structures of compounds containing hexaaquacopper(II) complexes crystallizing in noncentrosym. space groups and all reported crystal structures containing a [Cu(H2O)5(O-ligand)] complex with Jahn-Teller distortion. Such a structure is in agreement with previous EPR and EXAFS studies proving the hydrated Cu(II) ion to be a noncentrosym. complex in aqueous solution The refinements of the EXAFS data of the solids [Cu(H2O)6](ClO4)2, [Cu(H2O)6](BrO3)2, [Cu(H2O)6]SiF6, Cu(NO3)2·2.5H2O, and CuSO4·5H2O gave Cu-O bond distances significantly different from those reported in the crystallog. studies but similar to the configuration and bond distances in the hydrated Cu(II) ion in aqueous solution This may depend on whether the orientation of the axial positions is random in one or three dimensions, giving a mean structure of the solid with symmetry higher than that of the individual complexes. This study presents the very 1st exptl. data from the new x-ray absorption spectroscopy beamline Balder at the MAX IV synchrotron radiation facility in Lund, Sweden, as well as the used properties of the beamline. The coordination chem. of the solvated Cu(II) ion was studied in 10 solvents, including H2O. The Cu(II) ion has a noncentrosym. Jahn-Teller distorted-octahedral geometry with the axial Cu-O bond distances differing by ∼0.2 Å. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Computed Properties of 685-91-6

The Article related to crystal structure copper dimethylpropyleneurea complex, exafs copper aqua solvated oxygen donor solvent, Optical, Electron, and Mass Spectroscopy and Other Related Properties: Electron, X-Ray, and Photoelectron Spectroscopy and other aspects.Computed Properties of 685-91-6

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

On May 5, 2006, Marko, Istvan; De Paolis, Michael; Mignani, Gerard published a patent.Computed Properties of 167316-28-1 The title of the patent was Use of an aromatic carboxylic acid in an asymmetric catalysis reaction, particularly Aldol condensation, in combination with pyrrolidine-containing chiral derivatives of diamines, amino alcohols, carbonyls, and monosulfonyl compounds. And the patent contained the following:

The invention is related to the use of strong aromatic carboxylic acids of formula I [B = aromatic carbocycle; L = alkyl(en)yl; n = number of R substituents, especially 1-2; each R = independently various substituents on ring B, with at least 1 substituent representing an electron attracting group] in combination with pyrrolidine-containing chiral catalysts such as derivatives of diamines, amino alcs., carbonyls, monosulfonyl compounds, in asym. catalysis, particularly asym. aldolization or ketolization. Thus, 2-nitrobenzoic acid in combination with 2-pyrrolidinamide derivative II was used in an aldolization reaction of 4-nitrobenzaldehyde in CH3CN-H2O-acetone. The experimental process involved the reaction of N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide(cas: 167316-28-1).Computed Properties of 167316-28-1

The Article related to asym aldolization aryl carboxylic acid, aldol preparation asym catalysis, chiral catalyst asym aldol condensation, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Computed Properties of 167316-28-1

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

On February 28, 1982, Plakidin, V. L.; Vostrova, V. N. published an article.Synthetic Route of 97-09-6 The title of the article was Reaction of 2,4-disubstituted chlorobenzenes with 3-alkylamino and 3-dialkylaminopropionitriles. And the article contained the following:

Reaction of I (R, R1 = H, NO2; NO2, NO2; NO2, Cl; NO2, SO2Me; NO2, SO2NH2; NO2, SO2NMe2; CN, NO2) with R22NCH2CH2CN (R2 = Me, Et) at 65-170° gave (via the quaternary salt) II (13 compounds), and with R2NHCH2CH2CN (R2 = Me, Et) at 20-130° gave III (11 compounds). At ∼130° cleavage of the cyanomethyl group from III was observed The experimental process involved the reaction of 3-Nitro-4-chlorobenzenesulfonamide(cas: 97-09-6).Synthetic Route of 97-09-6

The Article related to substituted chlorobenzene amino nitrile, aniline derivative, benzenamine derivative, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amines, Amine Oxides, Imines, and Quaternary Ammonium Compounds and other aspects.Synthetic Route of 97-09-6

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

On September 2, 2002, Bhattacharya, Gautam; Salem, Manar M.; Werbovetz, Karl A. published an article.Formula: C6H5ClN2O4S The title of the article was Antileishmanial dinitroaniline sulfonamides with activity against parasite tubulin. And the article contained the following:

Novel dinitroaniline sulfonamides based on the herbicide oryzalin were synthesized and evaluated for activity against the parasitic protozoan Leishmania donovani and against leishmanial tubulin, the putative antiparasitic target of oryzalin. A subset of these compounds possess more activity against both Leishmania and the target protein in vitro. Compound I displays improved potency against leishmanial tubulin and is 13.4-fold more active against L. donovani axenic amastigotes than oryzalin. The experimental process involved the reaction of 3-Nitro-4-chlorobenzenesulfonamide(cas: 97-09-6).Formula: C6H5ClN2O4S

The Article related to dinitroaniline sulfonamide preparation, antiparasitic leishmanial tubulin polymerization inhibiting aniline dinitro sulfonamide derivative, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amines, Amine Oxides, Imines, and Quaternary Ammonium Compounds and other aspects.Formula: C6H5ClN2O4S

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

On September 30, 2009, Shyamala, M.; Arulanantham, A. published an article.Category: amides-buliding-blocks The title of the article was Aegle marmelos as effective corrosion pickling inhibitor on mild steel in hydrochloric acid. And the article contained the following:

In this study, the corrosion inhibition effect of aqueous extract of Aegle marmelos in 1N hydrochloric acid has been investigated by weight loss, gasometric, potentiodynamic polarization and impedance methods. The Aegle marmelos was found to be effective corrosion pickling inhibitor. The effect of immersion time revealed that the extracts of Aegle marmelos has maximum inhibition efficiency of 97.5 % in presence of an optimum concentration of 8 % volume/volume of the extract at 3 h of immersion time. Similarly, in gasometric method, maximum efficiency was found to be 97.1 % in the same optimum concentration It was confirmed by potentiodynamic polarization and impedance methods, which showed a maximum efficiency of 97.5 % and 96.6 % resp. in the concentration 8 % in volume/volume Potentiodynamic polarization studies indicated that the plant extract behaves as mixed type inhibitor. The adsorption of Aegle marmelos follows Langmuir adsorption isotherm. The inhibition action is due to presence of the alkaloid aegeline in the leaves of Aegle marmelos. The protective film formed on the surface of the mild steel was confirmed by SEM studies. The experimental process involved the reaction of N-(2-Hydroxy-2-(4-methoxyphenyl)ethyl)cinnamamide(cas: 456-12-2).Category: amides-buliding-blocks

The Article related to hydrochloric acid mild steel corrosion pickling inhibitor aegle marmelos, Ferrous Metals and Alloys: Corrosion (If The Primary Interest Is In The Metal), Erosion, Cavitation, Tribology, and Oxidation and other aspects.Category: amides-buliding-blocks

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

Cohen, Irit; Mishra, Abhaya K.; Parvari, Galit; Edrei, Rachel; Dantus, Mauricio; Eichen, Yoav; Szpilman, Alex M. published an article in 2017, the title of the article was Sunlight assisted direct amide formation via a charge-transfer complex.Reference of N,N-Diethylacetamide And the article contains the following content:

We report on the use of charge-transfer complexes between amines and carbon tetrachloride, as a novel way to activate the amine for photochem. reactions. This principle is demonstrated in a mild, transition metal free, visible light assisted, dealkylative amide formation from feedstock carboxylic acids and amines. The low absorption coefficient of the complex allows deep light penetration and thus scale(coating process) up to a gram scale. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Reference of N,N-Diethylacetamide

The Article related to sunlight amide charge transfer complex, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.Reference of N,N-Diethylacetamide

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

Blanco-Lomas, Marina; Funes-Ardoiz, Ignacio; Campos, Pedro J.; Sampedro, Diego published an article in 2013, the title of the article was Oxazolone-Based Photoswitches: Synthesis and Properties.SDS of cas: 27115-50-0 And the article contains the following content:

The synthesis, photophysics and photochem. of a family of mol. switches inspired by the green fluorescent protein (GFP) chromophore is presented. These compounds can be synthesized in one step and good yields, their photophys. properties may be tuned by the substituents, solvent and wavelength of irradiation, and they show very efficient and fast photoisomerization. Furthermore, their high thermal stability and limited photodecomposition could allow these switches to be used in a range of applications. Finally, oxazolone photoswitches may be activated by the use of light and deactivated by either heat or light of a different wavelength. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).SDS of cas: 27115-50-0

The Article related to photophysics photochem oxazolone based photoswitch, mol switch oxazolone derivative photoisomerization, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.SDS of cas: 27115-50-0

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

Wang, Peiyuan; Naduthambi, Devan; Mosley, Ralph T.; Niu, Congrong; Furman, Phillip A.; Otto, Michael J.; Sofia, Michael J. published an article in 2011, the title of the article was Phenylpropenamide derivatives: Anti-hepatitis B virus activity of the Z isomer, SAR and the search for novel analogs.Electric Literature of 27115-50-0 And the article contains the following content:

Phenylpropenamides have been reported to be a class of non-nucleoside inhibitors of the hepatitis B virus (HBV). This class of compounds was explored with the objective of developing potent anti-HBV agents, with a novel mechanism of action, that could be combined with nucleos(t)ide analogs currently used to treat HBV infection. To accomplish this objective a series of substituted arylpropenamides I (X = Br, Cl; R1 = Ph, 2-MeOC6H4, 1,3-dioxolan-4-yl, 2-FC6H4, 4-MeC6H4; R2 = Ph, 4-O2NC6H4, 4-MeO2SC6H4, etc.; R3R4N = 1-piperidinyl, 4-morpholinyl, 4-methyl-1-piperazinyl, etc.) was prepared and the E and Z geometrical isomers were separated The structural identity of each of the E and Z isomers of I (X = Cl; R1 = R2 = Ph; R3R4N = 1-piperidinyl) was determined by single crystal X-ray crystallog. Contrary to previous reports, the activity of this class of mols. resides in the Z isomer. Further structure-activity relationship studies around the active Z isomer identified compounds that displayed potent antiviral activity against HBV with EC90 value of approx. 0.5 μM in vitro. Attempts to develop ring constrained analogs did not lead to active HBV inhibitors. The experimental process involved the reaction of 2-(4-Methylbenzamido)acetic acid(cas: 27115-50-0).Electric Literature of 27115-50-0

The Article related to propenamide aryl aroylamino preparation antiviral hepatitis, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amides, Amidines, Imidic Esters, Hydrazides, and Hydrazonic Esters and other aspects.Electric Literature of 27115-50-0

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

Azizi, Kobra; Madsen, Robert published an article in 2020, the title of the article was Radical condensation between benzylic alcohols and acetamides to form 3-arylpropanamides.Electric Literature of 685-91-6 And the article contains the following content:

A new radical condensation reaction was developed where benzylic alcs. and acetamides were coupled to generate 3-arylpropanamides ArCH2CH2C(O)NR1R2 [Ar = Ph, 4-ClC6H4, 1-naphthyl, etc.; R1 = R2 = Me, Et; R1 = H; R2 = Me; R1R2 = (CH2)5, (H2C)2O(CH2)2] with water as the only byproduct. The transformation was performed with potassium tert-butoxide as the only additive and gave a variety of 3-arylpropanamides ArCH2CH2C(O)NR1R2 in good yields. The mechanism was investigated exptl. with labeled substrates, trapping experiments and spectroscopic measurements. The findings indicated a radical pathway where potassium tert-butoxide was believed to serve a dual role as both base and radical initiator. The radical anion of the benzylic alc. was proposed as the key intermediate, which undergoes coupling with the enolate of the amide to form the new C-C bond. Subsequent elimination to the corresponding cinnamamide and olefin reduction then afforded the 3-arylpropanamides ArCH2CH2C(O)NR1R2. The experimental process involved the reaction of N,N-Diethylacetamide(cas: 685-91-6).Electric Literature of 685-91-6

The Article related to arylpropanamide preparation, benzylic alc acetamid condensation, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amides, Amidines, Imidic Esters, Hydrazides, and Hydrazonic Esters and other aspects.Electric Literature of 685-91-6

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