Month: October 2022

《Carbazole-Terminated Isomeric Hole-Transporting Materials for Perovskite Solar Cells》 was written by Rakstys, Kasparas; Paek, Sanghyun; Drevilkauskaite, Aida; Kanda, Hiroyuki; Daskeviciute, Sarune; Shibayama, Naoyuki; Daskeviciene, Maryte; Gruodis, Alytis; Kamarauskas, Egidijus; Jankauskas, Vygintas; Getautis, Vytautas; Nazeeruddin, Mohammad Khaja. Computed Properties of C12H7Br2N And the article was included in ACS Applied Materials & Interfaces in 2020. The article conveys some information:

A set of novel hole-transporting materials (HTMs) based on π-extension through carbazole units was designed and synthesized via a facile synthetic procedure. The impact of isomeric structural linking on their optical, thermal, electrophys., and photovoltaic properties was thoroughly investigated by combining the exptl. and simulation methods. Ionization energies of HTMs were measured and found to be suitable for a triple-cation perovskite active layer ensuring efficient hole injection. New materials were successfully applied in perovskite solar cells, which yielded a promising efficiency of up to almost 18% under standard 100 mW cm-2 global AM1.5G illumination and showed a better stability tendency outperforming that of 2,2′,7,7′-tetrakis-(N,N-di-p-methoxyphenylamine)-9,9′-spirobifluorene. This work provides guidance for the mol. design strategy of effective hole-conducting materials for perovskite photovoltaics and similar electronic devices. In the part of experimental materials, we found many familiar compounds, such as 3,6-Dibromo-9H-carbazole(cas: 6825-20-3Computed Properties of C12H7Br2N)

3,6-Dibromo-9H-carbazole(cas: 6825-20-3) is used as a pharmaceutical intermediate, and also an important intermediate of synthesizing optoelectronic materials. It has been used as a reagent in the synthesis of P7C3-A20 which is a potent neuroprotective agent.Computed Properties of C12H7Br2N

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Yin, Jianpeng; Zhan, Desheng; Ma, Hui; Liu, Huanan; Yu, Lifang; Zhang, Yangming; Nan, Fajun published their research in Organic Process Research & Development in 2021. The article was titled 《Optimization and Development of a Scalable Palladium-Catalyzed C-H Activation Process for the Geometry-Selective Preparation of Kilograms of YLF466D, a Potent AMP-Activated Protein Kinase Activator》.Recommanded Product: Methyl 3-(bromomethyl)benzoate The article contains the following contents:

AMP-activated protein kinase (AMPK) activator YLF466D is a promising preclin. drug candidate to treat metabolic diseases and myocardial ischemia-reperfusion injury (MIRI). Herein, we report our efforts on optimization and development of a practical and scalable process for the preparation of YLF466D in kilogram scale. The process features a palladium-catalyzed C-H activation under mild reaction conditions, geometry selectivity, effective impurities purging, and low levels of residual solvents in the final active pharmaceutical ingredient (API). We applied this process successfully to prepare more than 17 kg (3.0-3.6 kg per batch) of YLF466D to support its preclin. study. The experimental process involved the reaction of Methyl 3-(bromomethyl)benzoate(cas: 1129-28-8Recommanded Product: Methyl 3-(bromomethyl)benzoate)

Methyl 3-(bromomethyl)benzoate(cas: 1129-28-8) belongs to organobromine compounds.Depending on the type of carbon to which the bromine is bonded, organic bromide could be alkyl, alkenyl, alkynyl, or aryl. Due to the reactivity of bromide, they are used as potential precursors or important intermediates in organic synthesis. Recommanded Product: Methyl 3-(bromomethyl)benzoate

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Abed, Dhulfiqar Ali; Lee, Sumi; Wen, Xia; Ali, Ahmed R.; Mangipudy, Vaibhav; Aleksunes, Lauren M.; Hu, Longqin published their research in Bioorganic & Medicinal Chemistry in 2021. The article was titled 《Optimization of 1,4-bis(arylsulfonamido)naphthalene-N,N’-diacetic acids as inhibitors of Keap1-Nrf2 protein-protein interaction to suppress neuroinflammation》.Application In Synthesis of Benzyl 2-bromoacetate The article contains the following contents:

The protein-protein interaction (PPI) between kelch-like ECH-associated protein 1 (Keap1) and nuclear factor erythroid 2-related factor 2 (Nrf2) is recognized as a promising target for the prevention and treatment of oxidative stress-related inflammatory diseases. Herein, a series of novel 1,4-bis(arylsulfonamido)naphthalene-N,N’-diacetic acid analogs such as I were designed to further explore the structure-activity relationships of the series. Their activities were measured first with a fluorescence polarization (FP) assay and more potent compounds were further evaluated using a more sensitive time-resolved fluorescence energy transfer (TR-FRET) assay, demonstrating IC50 values between 7.2 and 31.3 nM. In cytotoxicity studies, the naphthalene derivatives did not show noticeable toxicity to human HepG2-C8 and mouse brain BV-2 microglia cells. Among them, I bearing oxygen-containing fused rings was shown to significantly stimulate the cellular Nrf2 signaling pathway, including activation of antioxidant response element (ARE)-controlled expression of Nrf2 target genes and proteins. More importantly, I suppressed up-regulation of several pro-inflammatory cytokines in lipopolysaccharide (LPS)-challenged BV-2 microglial cells, representing a potential therapeutic application for controlling neuroinflammatory disorders.Benzyl 2-bromoacetate(cas: 5437-45-6Application In Synthesis of Benzyl 2-bromoacetate) was used in this study.

Benzyl 2-bromoacetate(cas: 5437-45-6) belongs to benzyl acetate. Benzyl acetate is a synthetic chemical produced for industry from benzyl alcohol and acetic acid, but is also naturally present in the essential oils of many plants, including jasmine and ylang ylang.Application In Synthesis of Benzyl 2-bromoacetate

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Kim, Minjae; Park, Bohyun; Shin, Minkyeong; Kim, Suyeon; Kim, Junghoon; Baik, Mu-Hyun; Cho, Seung Hwan published their research in Journal of the American Chemical Society in 2021. The article was titled 《Copper-Catalyzed Enantiotopic-Group-Selective Allylation of gem-Diborylalkanes》.SDS of cas: 2635-13-4 The article contains the following contents:

The authors report a Cu-catalyzed enantiotopic-group-selective allylation of gem-diborylalkanes with allyl bromides. The combination of Cu(I) bromide and H8-BINOL derived phosphoramidite ligand proved to be the most effective catalytic system to provide various enantioenriched homoallylic boronate esters, containing a B-substituted stereogenic center that is solely derived from gem-diborylalkanes, in good yields with high enantiomeric ratios under mild conditions. Exptl. and theor. studies were conducted to elucidate the reaction mechanism, revealing how the enatiotopic-group-selective transmetalation of gem-diborylalkanes with chiral Cu complex occurs to generate chiral α-borylalkyl-Cu species for the 1st time. Addnl. synthetic applications to the synthesis of various chiral building blocks are also included. In the experiment, the researchers used 5-Bromobenzo[d][1,3]dioxole(cas: 2635-13-4SDS of cas: 2635-13-4)

Furthermore, the coupling of 5-Bromobenzo[d][1,3]dioxole(cas: 2635-13-4) with β-methallyl alcohol was catalyzed by Pd(OAc)2 in combination with P(t-Bu)3.SDS of cas: 2635-13-4

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Kumar, Nikhil; Banerjee, Tamal published their research in Journal of Chemical & Engineering Data in 2021. The article was titled 《Dearomatization Insights with Phosphonium-Based Deep Eutectic Solvent: Liquid-Liquid Equilibria Experiments and Predictions》.Computed Properties of C19H18BrP The article contains the following contents:

In a challenge to develop a process that meets the criteria of being “”green”” in the extraction of aromatics, deep eutectic solvents (DESs) are currently gaining importance as separation media. This work reports a phosphonium-based DES for the dearomatization of model diesel components at 25°C and p = 1 bar. The DES comprising a hydrogen bond acceptor, namely, methyltriphenylphosphonium bromide, along with ethylene glycol as a hydrogen bond donor, was formulated with a molar ratio of 1:4. The DES was then used to extract benzene from representative diesel fuel components, a mixture of n-decane, n-dodecane, and n-hexadecane. Ternary liquid-liquid equilibrium experiments were then performed at ambient conditions with different benzene concentrations with the feed varying from 2 to 20 wt %. An absence of the solvent in the raffinate phase was found in all the tie lines, suggesting limited solvent recovery costs. Besides, it was also found that all three ternary systems show type I phase activity with pos. slopes, indicating that the desired removal of benzene requires a small amount of solvent. The quantum chem.-based COSMO-SAC model was then used to predict the tie lines giving an average root mean square deviation value of 1.2%. The mechanism of the extraction process was also extensively studied with the help of quant. 1H NMR and Fourier transform IR spectroscopy. Higher benzene extraction efficiencies were observed due to the strong noncovalent interaction between the DES and benzene. In the experiment, the researchers used many compounds, for example, Methyltriphenylphosphonium bromide(cas: 1779-49-3Computed Properties of C19H18BrP)

Methyltriphenylphosphonium bromide(cas: 1779-49-3) is an organophosphorus compound, with potential use as a precursor and a solvent in organic synthesis. And it is used widely for methylenation via the Wittig reaction.Computed Properties of C19H18BrP

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Stanisheva, Desislava V.; Atanasov, Gjorgji; Aposstolova, Margarita D.; Petrov, Ognyan I. published their research in Current Bioactive Compounds in 2021. The article was titled 《Design, Synthesis and Biological Activity of New Hydroxamic Acids Containing 2-Imidazolylphenyl(oxy/thio)alkanoic Fragment》.Synthetic Route of C6H11BrO2 The article contains the following contents:

Histone Deacetylase (HDAC) inhibitors are a new class of therapeutic compounds that show promising results in a series of preclin. and clin. anticancer studies. Hydroxamic acids belong to one of the most significant classes of HDAC inhibitors. The member vorinostat (SAHA) was approved by the U. S. Food and Drug Administration for the treatment of cutaneous T-cell lymphoma. A series of eight novel hydroxamic acids containing 2-imidazolylphenyl(oxy/thio) alkanoic fragment designed to target Histone Deacetylase (HDAC) were synthesized in five steps from easily accessible 2(3H)-benzoxazolones and 2(3H)-benzthiazolones. The newly synthesized compounds were characterized by 1H, 13C NMR, and elemental anal. The structure-activity relationship was examined via linker length alternation and variation of the heteroatom (oxygen or sulfur) and chlorine substitution pattern of the starting materials. The compounds were tested for their cytotoxic activity against two human cancer cell lines (HT-29 and MDA-MB-231). Our data indicate that the compound 6.1d is active in the micromolar range with IC50 of 9.7 μM for MDA-MB-231 cells. DNA fragmentation anal. of the most active compounds confirmed that apoptosis could be one of the mechanisms involved in cell death. Taken together, the results revealed that 6d may become a promising lead compound for new anticancer drugs discovery. In the experiment, the researchers used Ethyl 4-bromobutyrate(cas: 2969-81-5Synthetic Route of C6H11BrO2)

Ethyl 4-bromobutyrate(cas: 2969-81-5) belongs to bromides. Most organobromine compounds, like most organohalide compounds, are relatively nonpolar. Bromine is more electronegative than carbon (2.9 vs 2.5). Consequently, the carbon in a carbon–bromine bond is electrophilic, i.e. alkyl bromides are alkylating agents.Synthetic Route of C6H11BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Liu, Xufang; Rong, Xianle; Liu, Shihan; Lan, Yu; Liu, Qiang published an article in 2021. The article was titled 《Cobalt-Catalyzed Desymmetric Isomerization of Exocyclic Olefins》, and you may find the article in Journal of the American Chemical Society.Application of 1530-32-1 The information in the text is summarized as follows:

Chiral cyclic olefins, 1-methylcyclohexenes, are versatile building blocks for the synthesis of pharmaceuticals and natural products. Despite the prevalence of these structural motifs, the development of efficient synthetic methods remains an unmet challenge. Herein the authors report a novel desym. isomerization of exocyclic olefins using a series of newly designed chiral cobalt catalysts, which enables a straightforward construction of chiral 1-methylcyclohexenes with diversified functionalities. The synthetic utility of this methodol. is highlighted by a concise and enantioselective synthesis of a natural product, β-bisabolene. The versatility of the reaction products is further demonstrated by multifarious derivatization. In addition to this study using Ethyltriphenylphosphonium bromide, there are many other studies that have used Ethyltriphenylphosphonium bromide(cas: 1530-32-1Application of 1530-32-1) was used in this study.

Ethyltriphenylphosphonium bromide(cas: 1530-32-1) is a phase transfer catalyst, used to accelerate the cure of phenolic-based epoxy resins, certain fluoroelastomer resins and thermosetting powder coatings. It is also used as catalysts in the synthesis of certain organic compounds and as a pharmaceutical intermediate.Application of 1530-32-1

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Zhai, Shiyang; Zhang, Huimin; Chen, Rui; Wu, Jiangxia; Ai, Daiqiao; Tao, Shunming; Cai, Yike; Zhang, Ji-Quan; Wang, Ling published an article in 2021. The article was titled 《Design, synthesis and biological evaluation of novel hybrids targeting mTOR and HDACs for potential treatment of hepatocellular carcinoma》, and you may find the article in European Journal of Medicinal Chemistry.Synthetic Route of C5H9BrO2 The information in the text is summarized as follows:

Hepatocellular carcinoma (HCC) is a major contributor to global cancer incidence and mortality. Many pathways are involved in the development of HCC and various proteins including mTOR and HDACs have been identified as potential drug targets for HCC treatment. In the present study, two series of novel hybrid mols. targeting mTOR and HDACs were designed and synthesized based on parent inhibitors (MLN0128 and PP121 for mTOR, SAHA for HDACs) by using a fusion-type mol. hybridization strategy. In vitro antiproliferative assays demonstrated that these novel hybrids with suitable linker lengths exhibited broad cytotoxicity against various cancer cell lines, with significant activity against HepG2 cells. Notably, DI06, an MLN0128-based hybrid, exhibited antiproliferative activity against HepG2 cells with an IC50 value of 1.61μM, which was comparable to those of both parent drugs (MLN0128, IC50 = 2.13μM and SAHA, IC50 = 2.26μM). In vitro enzyme inhibition assays indicated that DI06, DI07 and DI17 (PP121-based hybrid) exhibited nanomolar inhibitory activity against mTOR kinase and HDACs (e.g., HDAC1, HDAC2, HDAC3, HADC6 and HADC8). Cellular studies and western blot analyses uncovered that in HepG2 cells, DI06 and DI17 induced cell apoptosis by targeting mTOR and HDACs, blocked the cell cycle at the G0/G1 phase and suppressed cell migration. The potential binding modes of the hybrids (DI06 and DI17) with mTOR and HDACs were investigated by mol. docking. DI06 displayed better stability in rat liver microsomes than DI07 and DI17. Collectively, DI06 as a novel mTOR and HDACs inhibitor presented here warrants further investigation as a potential treatment of HCC. In the experiment, the researchers used Ethyl 3-bromopropanoate(cas: 539-74-2Synthetic Route of C5H9BrO2)

Ethyl 3-bromopropanoate(cas: 539-74-2) belongs to organobromine compounds.Depending on the type of carbon to which the bromine is bonded, organic bromide could be alkyl, alkenyl, alkynyl, or aryl. Due to the reactivity of bromide, they are used as potential precursors or important intermediates in organic synthesis. Synthetic Route of C5H9BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Sun, Yumeng; Li, Yueshan; Miao, Zhuang; Yang, Ruicheng; Zhang, Yun; Wu, Ming; Lin, Guifeng; Li, Linli published an article in 2021. The article was titled 《Discovery of 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one derivatives as a new class of ROCK inhibitors for the treatment of glaucoma》, and you may find the article in Bioorganic & Medicinal Chemistry Letters.Product Details of 1129-28-8 The information in the text is summarized as follows:

The Rho-associated protein kinases (ROCKs) are associated with the pathol. of glaucoma and discovery of ROCK inhibitors has attracted much attention in recent years. Herein, we report a series of 3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one derivatives as a new class of ROCK inhibitors. Structure-activity relationship studies led to the discovery of compound 12b, which showed potent activities against ROCK I and ROCK II with IC50 values of 93 nM and 3 nM, resp. 12b also displayed considerable selectivity for ROCKs. The mean IOP-lowering effect of 12b in an ocular normotensive model was 34.3%, and no obvious hyperemia was observed Overall, this study provides a good starting point for ROCK-targeting drug discovery against glaucoma. In the experimental materials used by the author, we found Methyl 3-(bromomethyl)benzoate(cas: 1129-28-8Product Details of 1129-28-8)

Methyl 3-(bromomethyl)benzoate(cas: 1129-28-8) belongs to organobromine compounds.Organobromine chemicals are produced naturally by an array of biological and other chemical processes in our environment. Product Details of 1129-28-8Some of these compounds are identical to man-made organobromine compounds, such as methyl bromide, bromoform, and bromophenols, but many others are entirely new moleclar entities, often possessing extraordinary and important biological properties.

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Gou, Jun-Xian; Luo, Yang; Yang, Xi-Nan; Zhang, Wei; Lu, Ji-Hong; Tao, Zhu; Xiao, Xin published an article in 2021. The article was titled 《Study on the interactions between melamine-cored Schiff bases with cucurbit[n]urils of different sizes and its application in detecting silver ions》, and you may find the article in Beilstein Journal of Organic Chemistry.Related Products of 2969-81-5 The information in the text is summarized as follows:

Three different complexes, TMeQ[6]-TBT, Q[7]-TBT, and Q[8]-TBT are constructed by three different cucurbiturils and synthesized by guest melamine-cored Schiff bases (TBT) through outer-surface interaction and host-guest interactions. TBT forms a TMeQ[6]-TBT complex with TMeQ[6] through outer-surface interaction, while Q[7]-TBT and Q[8]-TBT form complexes with Q[7,8] through host-guest interactions. Among them, Q[7]-TBT is selected as a UV detector for the detection of silver ions (Ag+). This work makes full use of the characteristics of each cucurbituril and melamine-cored Schiff base to construct a series of complexes and these are applied to metal detection. In the experiment, the researchers used Ethyl 4-bromobutyrate(cas: 2969-81-5Related Products of 2969-81-5)

Ethyl 4-bromobutyrate(cas: 2969-81-5) belongs to bromides. A variety of minor organobromine compounds are found in nature, but none are biosynthesized or required by mammals. Organobromine compounds have fallen under increased scrutiny for their environmental impact.Related Products of 2969-81-5

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary