Month: October 2022

In 2013,Chen, Haijun; Yang, Zhengduo; Ding, Chunyong; Chu, Lili; Zhang, Yusong; Terry, Kristin; Liu, Huiling; Shen, Qiang; Zhou, Jia published 《Discovery of O-Alkylamino-Tethered Niclosamide Derivatives as Potent and Orally Bioavailable Anticancer Agents》.ACS Medicinal Chemistry Letters published the findings.Computed Properties of C9H19NO4 The information in the text is summarized as follows:

Niclosamide has been identified to potently inhibit the activation, nuclear translocation, and transactivation of STAT3. Nevertheless, the poor aqueous solubility and bioavailability of niclosamide have hindered its further clin. development for cancer therapy. To discover new mols. with enhanced druglike properties, a series of novel O-alkylamino-tethered derivatives of niclosamide have been designed, synthesized, and biol. evaluated. Among them, compound I·HCl (HJC0152) has been demonstrated to significantly suppress MDA-MB-231 xenograft tumor growth in vivo (i.p. and po), indicating its great potential as efficacious and orally bioavailable therapeutics for human cancer. In the part of experimental materials, we found many familiar compounds, such as tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate(cas: 139115-91-6Computed Properties of C9H19NO4)

tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate(cas: 139115-91-6) belongs to ethers.Ethers do have nonbonding electron pairs on their oxygen atoms, and they can form hydrogen bonds with other molecules (alcohols, amines, etc.) that have O―H or N―H bonds. The ability to form hydrogen bonds with other compounds makes ethers particularly good solvents for a wide variety of organic compounds and a surprisingly large number of inorganic compounds.Computed Properties of C9H19NO4

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

In 2018,Uno, Brice E.; Deibler, Kristine K.; Villa, Carlos; Raghuraman, Arjun; Scheidt, Karl A. published 《Conjugate Additions of Amines to Maleimides via Cooperative Catalysis》.Advanced Synthesis & Catalysis published the findings.Quality Control of tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate The information in the text is summarized as follows:

A cooperative system comprising of a lithium Lewis acid and amine base significantly enhances the rate of the conjugate addition of a wide array of amines such as n-hexan-1-amine, p-tolylmethylamine, morpholine, (S)-Me pyrrolidine-2-carboxylate, etc. to maleimides RX (R = 2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl; X = Ph, Bn, Et, H). This operationally simple, scalable method provides mono-addition products I (Y = n-hexylamino, 4-CH3C6H4CH2NH2, morpholin-4-yl, (2S)-2-[methoxycarbonyl]pyrrolidin-1-yl, etc.) in high yields and purity. This conjugation was successfully applied to the kinase inhibitor crizotinib in a chemoselective ligation to create novel fluorescent probe. In the experiment, the researchers used many compounds, for example, tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate(cas: 139115-91-6Quality Control of tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate)

tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate(cas: 139115-91-6) belongs to ethers. Ethers lack the hydroxyl groups of alcohols. Without the strongly polarized O―H bond, ether molecules cannot engage in hydrogen bonding with each other. Quality Control of tert-Butyl (2-(2-hydroxyethoxy)ethyl)carbamate

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

In 2019,Journal of Molecular Structure included an article by Farag, Ahmad M.; Fahim, Asmaa M.. Product Details of 4637-24-5. The article was titled 《Synthesis, biological evaluation and DFT calculation of novel pyrazole and pyrimidine derivatives》. The information in the text is summarized as follows:

The utility of the enaminonitriles for the synthesis of the pyrazole derivatives, diaminopyrimidine derivatives, pyrazolo[1,5-a]pyrimidines, triazolo[4,3-a]pyrimidines and imidazo[1,2-a]pyrimidine derivatives was explored. Most of the synthesized compounds showed excellent in-vitro antitumor activity against MCF-7 cell line. They also exhibited high antimicrobial and antioxidant activities. D. functional theory (DFT) calculations at the B3LYP/6-31G level of theory have been carried out to investigate the equilibrium geometry of the novel [phenylpyrazolo[1,5-a]pyrimidin-6-yl]methanone derivative and phenylpyrazolo[1,5-a]pyrimidine derivative The structure-activity relationship (SAR) was used to correlate the biol. activity with the appropriate quantum such as total energy. The energy of the HOMO and LUMO and Mulliken at. charges were also calculated In the experimental materials used by the author, we found N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Product Details of 4637-24-5)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Examples of direct uses of amines and their salts are as corrosion inhibitors in boilers and in lubricating oils (morpholine), as antioxidants for rubber and roofing asphalt (diarylamines), as stabilizers for cellulose nitrate explosives (diphenylamine), as protectants against damage from gamma radiation (diarylamines), as developers in photography (aromatic diamines), as flotation agents in mining, as anticling and waterproofing agents for textiles, as fabric softeners, in paper coating, and for solubilizing herbicides.Product Details of 4637-24-5

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The author of 《Synthesis, biological evaluation, molecular docking and DFT calculations of novel benzenesulfonamide derivatives》 were Fahim, Asmaa M.; Shalaby, Mona A.. And the article was published in Journal of Molecular Structure in 2019. Reference of N,N-Dimethylformamide Dimethyl Acetal The author mentioned the following in the article:

The reaction of N-(4-acetylphenyl)benzene sulfonamide derivatives with N,N DMF di-Me acetal (DMF-DMA) afford acryloyl(phenyl)benzenesulfonamide derivatives I (R = Me, Cl) resp. The chem. reactivity of enaminones towards hydrazine hydrate or hydroxylamine was studied for synthesizing of pyrazolyl and isoxazolyl-Ph benzenesulfonamide derivatives resp, e.g., II. Also, the treatment of enaminones with thiosemicarbazide or heterocyclic amines derivatives afford the novel sulfonamide derivatives Furthermore, the reactivity of acetylsulfonamide derivatives towards nitrogen nucleophiles and dimedone afforded novel benzene sulfonamide compounds Some of the synthesized chlorinated compounds exhibited excellent in vitro antitumor activity against HepG2 and MCF-7 cell lines. Addnl., further studies were carried out on one of the most effective compounds, II, to evaluate its potential interaction against KSHV thymidylate synthase complex. The optimized mol. structure and the harmonic vibrational frequencies were examined via D. functional theory (DFT)/B3LYP/6-31G(d) and Hartree-Fock HF/6-31G(d) energies. In the experiment, the researchers used many compounds, for example, N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Reference of N,N-Dimethylformamide Dimethyl Acetal)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Milder oxidation, using reagents such as NaOCl, can remove four hydrogen atoms from primary amines of the type RCH2NH2 to form nitriles (R―C≡N), and oxidation with reagents such as MnO2 can remove two hydrogen atoms from secondary amines (R2CH―NHR′) to form imines (R2C=NR′). Tertiary amines can be oxidized to enamines (R2C=CHNR2) by a variety of reagents.Reference of N,N-Dimethylformamide Dimethyl Acetal

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The author of 《Unraveling the Structure-Property Relationship of Molecular Hole-Transporting Materials for Perovskite Solar Cells》 were Fang, Lingyi; Zheng, Aibin; Ren, Ming; Xie, Xinrui; Wang, Peng. And the article was published in ACS Applied Materials & Interfaces in 2019. Application In Synthesis of Bis(4-methoxyphenyl)amine The author mentioned the following in the article:

Clarifying the structural basis and microscopic mechanism lying behind electronic properties of mol. semiconductors is of paramount importance in further material design to enhance the performance of perovskite solar cells. In this paper, three conjugated quasilinear segments of 9,9-dimethyl-9H-fluorene, 9,9-dimethyl-2,7-diphenyl-9H-fluorene, and 2,6-diphenyldithieno[3,2-b:2′,3′-d]thiophene are end-capped with two bis(4-methoxyphenyl)amino groups for structurally simple mol. semiconductors Z1, Z2, and Z3, which crystallize in the monoclinic P21/n, triclinic P1̅, and monoclinic C2/c space groups, resp. The modes and energies of intermol. noncovalent interactions in various closely packed dimers extracted from single crystals are computed based on the quantum theory of atoms in mols. and energy decomposition anal. Transfer integrals, reorganization energies, and center-of-mass distances in these dimers as well as band structures of single crystals are also calculated to define the theor. limit of hole transport and microscopic transport pictures. Joint X-ray diffraction and space-charge-limiting current measurements on solution-deposited films suggest the dominant role of crystallinity in thin-film hole mobility. Photoelectron spectroscopy and photoluminescence measurements show that an enhanced interfacial interaction between the perovskite and Z3 could attenuate the adverse impact of reducing the energetic driving force of hole extraction Our comparative studies show that the mol. semiconductor Z3 with a properly aligned HOMO energy level and a high thin-film mobility can be employed for efficient perovskite solar cells, achieving a good power conversion efficiency of 20.84%, which is even higher than that of 20.42% for the spiro-OMeTAD control. In the experiment, the researchers used many compounds, for example, Bis(4-methoxyphenyl)amine(cas: 101-70-2Application In Synthesis of Bis(4-methoxyphenyl)amine)

Bis(4-methoxyphenyl)amine(cas: 101-70-2) is a diphenylamine derivative used as a chemical additive for cured rubber.Bis(4-methoxyphenyl)amine is highly toxic and may potentially induce chromosome abberation.Application In Synthesis of Bis(4-methoxyphenyl)amine

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The author of 《Energy alignment and recombination in perovskite solar cells: weighted influence on the open circuit voltage》 were Gelmetti, Ilario; Montcada, Nuria F.; Perez-Rodriguez, Ana; Barrena, Esther; Ocal, Carmen; Garcia-Benito, Ines; Molina-Ontoria, Agustin; Martin, Nazario; Vidal-Ferran, Anton; Palomares, Emilio. And the article was published in Energy & Environmental Science in 2019. Product Details of 101-70-2 The author mentioned the following in the article:

In this work, we assess the possible reasons for the differences observed in open circuit voltage (VOC) in mixed cation perovskite solar cells when comparing four different hole transport materials (HTMs), namely TAE-1, TAE-3, TAE-4 and spiro-OMeTAD. All these HTMs present close chem. and phys. properties, however, once they are finally deposited onto the perovskite layer, the HTMs provide different performance characteristics. Addnl. to the evaluation of the HTM influence on recombination, we find that, upon deposition of the organic HTM on top of the perovskite, there is an important change in the energy level position, and the impact on the device VOC is discussed. We consider that this exptl. observation could be general for other organic HTMs and would justify the difficulties in finding mols. and materials that could improve the efficiency of perovskite solar cells overcoming the solar-to-energy conversion efficiency of solar cells made using spiro-OMeTAD as a hole selective contact. In the experimental materials used by the author, we found Bis(4-methoxyphenyl)amine(cas: 101-70-2Product Details of 101-70-2)

Bis(4-methoxyphenyl)amine(cas: 101-70-2) is a diphenylamine derivative used as a chemical additive for cured rubber.Bis(4-methoxyphenyl)amine is highly toxic and may potentially induce chromosome abberation.Product Details of 101-70-2

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The author of 《Expedient synthesis of highly substituted 3,4-dihydro-1,2-oxathiine 2,2-dioxides and 1,2-oxathiine 2,2-dioxides: revisiting sulfene additions to enaminoketones》 were Aiken, Stuart; Anozie, Kelechi; de Azevedo, Orlando D. C. C.; Cowen, Lewis; Edgar, Ross J. L.; Gabbutt, Christopher D.; Heron, B. Mark; Lawrence, Philippa A.; Mills, Abby J.; Rice, Craig R.; Urquhart, Mike W. J.; Zonidis, Dimitrios. And the article was published in Organic & Biomolecular Chemistry in 2019. Name: N,N-Dimethylformamide Dimethyl Acetal The author mentioned the following in the article:

Diversely substituted 1,2-oxathiine 2,2-dioxides, including 3,5,6-triaryl-, 3,6-diaryl-, 3,5-diaryl-, 5,6-diaryl- and selected fused heterocyclic analogs, have been efficiently obtained by the application of a mild Cope elimination of a 4-amino moiety from the requisite 4-amino-3,4-dihydro-1,2-oxathiine 2,2-dioxides, which themselves were readily obtained by the addition of sulfenes to enaminoketones. In addition to this study using N,N-Dimethylformamide Dimethyl Acetal, there are many other studies that have used N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Name: N,N-Dimethylformamide Dimethyl Acetal) was used in this study.

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. To avoid the problem of multiple alkylation, methods have been devised for “blocking” substitution so that only one alkyl group is introduced. The Gabriel synthesis is one such method; it utilizes phthalimide, C6H4(CO)2NH, whose one acidic hydrogen atom has been removed upon the addition of a base such as KOH to form a salt.Name: N,N-Dimethylformamide Dimethyl Acetal

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

The author of 《Fluoroalkenylation of boronic acids via an oxidative Heck reaction》 were Lee, Da Seul; Cho, Eun Jin. And the article was published in Organic & Biomolecular Chemistry in 2019. Application of 10365-98-7 The author mentioned the following in the article:

A fluoroalkenylation of boronic acids with fluoroalkyl alkenes has been developed. The Pd-catalyzed oxidative Heck coupling reaction proceeds under an oxygen atm. at room temperature, in the absence of a base and/or a ligand, showing excellent practicality of the process. This simple transformation is highly stereoselective to provide only E-isomers. In addition to the general approach using alkenes with functionalized fluoroalkyl reagents, this method, by transferring an aromatic system to the electron-deficient fluoroalkyl alkene, provides an efficient alternative method to yield valuable organofluorines. The experimental part of the paper was very detailed, including the reaction process of 3-Methoxyphenylboronic acid(cas: 10365-98-7Application of 10365-98-7)

3-Methoxyphenylboronic acid(cas: 10365-98-7) belongs to boronic acids. Boronic acids are mild Lewis acids which are generally stable and easy to handle, making them important to organic synthesis.Application of 10365-98-7

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

《Synthesis, structural and anticorrosion properties of diethyl(methoxyphenyl(phenylamino)methyl)phosphonate derivatives: Experimental and theoretical study》 was published in Journal of Molecular Structure in 2020. These research results belong to Moumeni, Ouahiba; Chafaa, Salah; Kerkour, Rachida; Benbouguerra, Khalissa; Chafai, Nadjib. COA of Formula: C8H8O2 The article mentions the following:

The authors synthesized three di-Et (phenylamino) Me phosphonate derivatives: Diethyl(phenyl(phenylamino)methyl)phosphonate (DEPAMP), Diethyl(2-methoxyphenyl(phenylamino)methyl)phosphonate (o-DEPAMP), Diethyl(4-methoxyphenyl(phenylamino)methyl)phosphonate (p-DEPAMP), whose the yields were 92%, 86% and 88%, resp. After confirmation of their structures by UV-visible, FTIR and NMR spectroscopic methods, the synthesized compounds were studied as corrosion inhibitors of XC48 C steel in 1 mol L-1 HCl medium. P-DEPAMP is a better inhibitor in 10-3 mol L-1. Atomic Force Microscopy (AFM) was required for metallic surface characterization and the quantum chem. parameters were calculated using the D. Functional Theory (DFT) method. The adsorption energies of the inhibitors on Fe (110) surface in gas and aqueous phases were premeditated adopting the Mol. Dynamics Simulation (MDS) method. This study described the successful performance of these compounds in corrosion using weight loss measurements, Potentiodynamic Polarization and Electrochem. Impedance Spectroscopy (EIS), and discusses the correlation between exptl. and theor., presumed DFT and MDS finding. The adsorption studies on surface were in agreement with the Langmuir adsorption isotherm model. The effects of position of OCH3 group located at ortho and para or without in chem. structure of aminophosphonates on the corrosion inhibition efficiencies of the compounds were also studied. The experimental process involved the reaction of 2-Methoxybenzaldehyde(cas: 135-02-4COA of Formula: C8H8O2)

2-Methoxybenzaldehyde(cas: 135-02-4) is used as a flavor agent in foods including nonalcoholic/alcoholic beverages, baked goods, chewing gum, confections, frozen dairy, fruit ices, hard/soft candy, instant coffee, tea, Jams, jellies, and milk products. It also has been used to obtain good enantioselectivities using Cu(OAc)(2)-bis(oxazolines) via hydrogen bonding in asymmetric Henry reaction.COA of Formula: C8H8O2

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

《Novel commercial scale synthetic approach for 5-cyanoindole: a potential intermediate for vilazodone hydrochloride, an antidepressant drug》 was published in Asian Journal of Chemistry in 2020. These research results belong to Venkatanarayana, M.; Nuchu, Ravi; Babu, H. Sharath; Garrepalli, Ganga Sravanthi; Tangallapall, Sudhakar. Synthetic Route of C5H13NO2 The article mentions the following:

Present work described the synthesis of title compound I, a common intermediate used in various synthetic route of the antidepressant vilazodone hydrochloride. The protocol was both robust and com. viable, utilizing readily available and low-cost materials and the isomers are environmental friendly than previously reported routes through its evading use of cyanide reagents and heavy metals. In the experiment, the researchers used many compounds, for example, N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5Synthetic Route of C5H13NO2)

N,N-Dimethylformamide Dimethyl Acetal(cas: 4637-24-5) belongs to anime. Hydrogen peroxide (H2O2) and peroxy acids generally add an oxygen atom to the nitrogen of amines. With primary amines, this step is normally followed by further oxidation, leading to nitroso compounds, RNO, or nitro compounds, RNO2. Secondary amines are converted to hydroxylamines, R2NOH, and tertiary amines to amine oxides, R3NO.Synthetic Route of C5H13NO2

Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem