Tag: 100-200

In 2016,Asturiol, D.; Casati, S.; Worth, A. published 《Consensus of classification trees for skin sensitization hazard prediction》.Toxicology In Vitro published the findings.Safety of Methyl 3-bromopropanoate The information in the text is summarized as follows:

Since March 2013, it is no longer possible to market in the European Union (EU) cosmetics containing new ingredients tested on animals. Although several in silico alternatives are available and achievements have been made in the development and regulatory adoption of skin sensitization non-animal tests, there is not yet a generally accepted approach for skin sensitization assessment that would fully substitute the need for animal testing. The aim of this work was to build a defined approach (i.e. a predictive model based on readouts from various information sources that uses a fixed procedure for generating a prediction) for skin sensitization hazard prediction (sensitizer/non-sensitizer) using Local Lymph Node Assay (LLNA) results as reference classifications. To derive the model, we built a dataset with high quality data from in chemico (DPRA) and in vitro (KeratinoSens and h-CLAT) methods, and it was complemented with predictions from several software packages. The modeling exercise showed that skin sensitization hazard was better predicted by classification trees based on in silico predictions. The defined approach consists of a consensus of two classification trees that are based on descriptors that account for protein reactivity and structural features. The model showed an accuracy of 0.93, sensitivity of 0.98, and specificity of 0.85 for 269 chems. In addition, the defined approach provides a measure of confidence associated to the prediction. In the experiment, the researchers used many compounds, for example, Methyl 3-bromopropanoate(cas: 3395-91-3Safety of Methyl 3-bromopropanoate)

Methyl 3-bromopropanoate(cas: 3395-91-3) 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.Safety of Methyl 3-bromopropanoate

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Granados, Albert; Dhungana, Roshan K.; Sharique, Mohammed; Majhi, Jadab; Molander, Gary A. published an article in Organic Letters. The title of the article was 《From Styrenes to Fluorinated Benzyl Bromides: A Photoinduced Difunctionalization via Atom Transfer Radical Addition》.Application In Synthesis of Ethylbromofluoroacetate The author mentioned the following in the article:

An operationally simple and practical method is disclosed to achieve the difunctionalization of styrenes RCH=CH2 (R = Ph, 2-chlorophenyl, 1-benzothiophen-6-yl, etc.), generating fluorinated benzyl bromides RCH(Br)CH2C(F)(R1)C(O)R2 (R1 = H, F; R2 = OEt, NEt2) via a photoinduced atom transfer radical addition process. The developed method is mild, atom-economical, and cost-effective, employs very low photocatalyst loading (1000 ppm), and is highly compatible with a broad range of functional groups on styrene. The versatility of the fluorinated benzyl bromides is demonstrated through their derivatization to a variety of valuable compounds After reading the article, we found that the author used Ethylbromofluoroacetate(cas: 401-55-8Application In Synthesis of Ethylbromofluoroacetate)

Ethylbromofluoroacetate(cas: 401-55-8) is a member of organofluorine compounds. Organofluorine compounds, which have carbon-fluorine bonds, show unique features such as high thermal and chemical stability, high surface activity, no light-absorbing ability, high pharmacological effect, and so on. Owing to their specific characters, they are indispensable chemicals for industry and our daily lives.Application In Synthesis of Ethylbromofluoroacetate

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

SDS of cas: 401-55-8On May 2, 2019 ,《An efficient method for the N-formylation of amines under catalyst- and additive-free conditions》 appeared in Tetrahedron Letters. The author of the article were Xu, Zhuo-Wei; Xu, Wen-Yi; Pei, Xiao-Jun; Tang, Fei; Feng, Yi-Si. The article conveys some information:

A simple catalyst- and additive-free method for the N-formylation of amines has been developed. The advantages of this protocol include a wide range of functional group tolerance, high efficiency and a lack of required extra promoters under mild conditions. This convenient strategy will provide a facile synthesis towards N-formamide natural products and pharmaceutical derivatives A mechanism that involves difluorocarbene is proposed for this reaction. The results came from multiple reactions, including the reaction of Ethylbromofluoroacetate(cas: 401-55-8SDS of cas: 401-55-8)

Ethylbromofluoroacetate(cas: 401-55-8) is a member of organofluorine compounds. Organofluorine compounds, which have carbon-fluorine bonds, show unique features such as high thermal and chemical stability, high surface activity, no light-absorbing ability, high pharmacological effect, and so on. Owing to their specific characters, they are indispensable chemicals for industry and our daily lives.SDS of cas: 401-55-8

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

《Synthesis of 4-Vinyl-1H-1,2,3-triazoles on Solid Supports via Polystyrene-Bound But-3-ynyl Selenide》 was written by Ming, Peng; Liu, Xiao-Ling; Wei, Mei-Hong; Sheng, Shou-Ri. Quality Control of Methyl 3-bromopropanoateThis research focused onvinyltriazole preparation solid polystyrene bound butynyl selenide. The article conveys some information:

A facile method for solid-phase organic synthesis of 1-substituted-4-vinyl-1,2,3-triazoles from polystyrene-supported but-3-ynyl selenide was developed. This sequential [3+2] cycloaddition and oxidation-elimination reactions could be carried out under mild reaction conditions with straightforward operation and good yield and purity of the products, and broad scope of substrates, and could be applied in this reaction system in generation of a small library of title compounds In the experimental materials used by the author, we found Methyl 3-bromopropanoate(cas: 3395-91-3Quality Control of Methyl 3-bromopropanoate)

Methyl 3-bromopropanoate(cas: 3395-91-3) belongs to bromides. One prominent application of synthetic organobromine compounds is the use of polybrominated diphenyl ethers as fire-retardants, and in fact fire-retardant manufacture is currently the major industrial use of the element bromine.Quality Control of Methyl 3-bromopropanoate

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

《Dicarbofunctionalizations of an Unactivated Alkene via Photoredox/Nickel Dual Catalysis》 was written by Dey, Purusattam; Jana, Sayan K.; Rai, Pramod; Maji, Biplab. Related Products of 7051-34-5This research focused onunactivated alkene dicarbofunctionalization photoredox nickel dual catalysis. The article conveys some information:

1,2-Dicarbofunctionalization of unactivated olefin has been reported under photoredox/nickel dual catalysis. The mildness of the visible-light-mediated reaction allows the use of various alkyl and aryl electrophiles with several sensitive functional groups. The protocol was equally applied for late-stage diversification of drugs and biol. active mols. Investigations elucidated the importance of photoredox/nickel dual catalysis and α-amino-radical-mediated halogen atom transfer and provided with the nickel complexes involved in the reaction. In the experiment, the researchers used many compounds, for example, (Bromomethyl)cyclopropane(cas: 7051-34-5Related Products of 7051-34-5)

(Bromomethyl)cyclopropane(cas: 7051-34-5) is used as a synthetic building block for the introduction of the cyclopropylmethyl group. It was also used in the synthesis of 1,4-dienes via iron-catalyzed cross-coupling with alkenyl Grignard reagents.Related Products of 7051-34-5

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Noureldin, Nada A.; Richards, Jennifer; Kothayer, Hend; Baraka, Mohammed M.; Eladl, Sobhy M.; Wootton, Mandy; Simons, Claire published their research in BMC Chemistry in 2021. The article was titled 《Design, computational studies, synthesis and in vitro antimicrobial evaluation of benzimidazole based thio-oxadiazole and thio-thiadiazole analogues》.HPLC of Formula: 3395-91-3 The article contains the following contents:

Two series of benzimidazole based thio-oxadiazole and thio-thiadiazole analogs were designed and synthesized as novel antimicrobial drugs through inhibition of phenylalanyl-tRNA synthetase (PheRS), which is a promising antimicrobial target. Compounds were designed to mimic the structural features of phenylalanyl adenylate (Phe-AMP) the PheRS natural substrate. A 3D conformational alignment for the designed compounds and the PheRS natural substrate revealed a high level of conformational similarity, and a mol. docking study indicated the ability of the designed compounds to occupy both Phe-AMP binding pockets. A mol. dynamics (MD) simulation comparative study was performed to understand the binding interactions with PheRS from different bacterial microorganisms. The synthetic pathway of the designed compounds proceeded in five steps starting from benzimidazole. The fourteen synthesized compounds 5a-d, 6a-c, 8a-d and 9a-c were purified, fully characterised and obtained in high yield. In vitro antimicrobial evaluation against five bacterial strains showed a moderate activity of compound 8b with MIC value of 32 μg/mL against S. aureus, while all the synthesized compounds showed weak activity against both E. faecalis and P. aeruginosa (MIC 128 μg/mL). Compound 8b provides a lead compound for further structural development to obtain high affinity PheRS inhibitors. The experimental part of the paper was very detailed, including the reaction process of Methyl 3-bromopropanoate(cas: 3395-91-3HPLC of Formula: 3395-91-3)

Methyl 3-bromopropanoate(cas: 3395-91-3) 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.HPLC of Formula: 3395-91-3

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

Huang, Hong-Gui; Li, Weishuang; Zhong, Dayou; Wang, Hu-Chong; Zhao, Jing; Liu, Wen-Bo published their research in Chemical Science in 2021. The article was titled 《Trifluoromethanesulfonyl azide as a bifunctional reagent for metal-free azidotrifluoromethylation of unactivated alkenes》.Computed Properties of C4H7BrO2 The article contains the following contents:

A simple and metal-free method that rapidly provides these building blocks, e.g., I from abundant alkenes RR1C=CR2R3 (R = 3-[(pyridin-3-yl)carbonyloxy]propyl, C8H17, CH2C6H5, etc.; R1 = H, Me, n-Pr; R2 = R3 = H, Me) and trifluoromethanesulfonyl azide (N3SO2CF3). This unprecedented two-component reaction employs readily available N3SO2CF3 as a bifunctional reagent to concurrently incorporate both CF3 and N3 groups, which avoids the use of their expensive and low atom economic precursors. A wide range of functional groups, including bio-relevant heterocycles and amino acids, was tolerated. Application of this method was further demonstrated by scale-up synthesis (5 mmol), product derivatization to CF3-containing medicinal chem. motifs, as well as late-stage modification of natural products, e.g., 5-(2,2,2-trifluoroethyl)pyrrolidin-2-one and drug derivatives In addition to this study using 4-Bromobutanoic acid, there are many other studies that have used 4-Bromobutanoic acid(cas: 2623-87-2Computed Properties of C4H7BrO2) was used in this study.

4-Bromobutanoic acid(cas: 2623-87-2) belongs to carboxylic acids. The chief chemical characteristic of the carboxylic acids is their acidity. They are generally more acidic than other organic compounds containing hydroxyl groups but are generally weaker than the familiar mineral acids (e.g., hydrochloric acid, HCl, sulfuric acid, H2SO4, etc.).Computed Properties of C4H7BrO2

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

《Antiviral efficacy against influenza virus and pharmacokinetic analysis of a novel MEK-inhibitor, ATR-002, in cell culture and in the mouse model》 was written by Laure, Martin; Hamza, Hazem; Koch-Heier, Julia; Quernheim, Martin; Mueller, Christin; Schreiber, Andre; Mueller, Gerhard; Pleschka, Stephan; Ludwig, Stephan; Planz, Oliver. Formula: C4H7Br And the article was included in Antiviral Research in 2020. The article conveys some information:

Antiviral therapies against influenza are required, especially for high-risk patients, severe influenza and in case of highly pathogenic influenza virus (IV) strains. This may be overcome by targeting host cell factors that are required for IV propagation. IV induces a variety of host cell signaling cascades, such as the Raf/MEK/ERK kinase pathway. MEK-inhibitors block the activation of the pathway on the bottleneck of the signaling cascade leading to impaired virus propagation. In the present study, we aimed to compare the antiviral potency and bioavailability of the MEK-inhibitor CI-1040 vs. its major active metabolite ATR-002, in vitro as well as in the mouse model. In cell culture assays, an approx. 10-fold higher concentration of ATR-002 is required to generate the same antiviral activity as for CI-1040. Interestingly, we observed that considerably lower concentrations of ATR-002 were required to achieve a reduction of the viral load in vivo. Pharmacokinetic studies with ATR-002 and CI-1040 in mice have found the Cmax and AUC to be far higher for ATR-002 than for CI-1040. Our results thereby demonstrate the in vivo superiority of the active metabolite ATR-002 over CI-1040 as an antiviral agent despite its weaker cell membrane permeability. Therefore, ATR-002 is an attractive candidate for development as an efficient antiviral agent, especially given the fact that a treatment based on cellular pathway inhibition would be far less likely to lead to viral drug resistance. The experimental part of the paper was very detailed, including the reaction process of (Bromomethyl)cyclopropane(cas: 7051-34-5Formula: C4H7Br)

(Bromomethyl)cyclopropane(cas: 7051-34-5) is used as a synthetic building block for the introduction of the cyclopropylmethyl group. It was also used in the synthesis of 1,4-dienes via iron-catalyzed cross-coupling with alkenyl Grignard reagents.Formula: C4H7Br

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

《Direct C(sp2)-H alkylation of unactivated arenes enabled by photoinduced Pd catalysis》 was published in Nature Communications in 2020. These research results belong to Kim, Daeun; Lee, Geun Seok; Kim, Dongwook; Hong, Soon Hyeok. Quality Control of (Bromomethyl)cyclopropane The article mentions the following:

Here, the catalytic C(sp2)-H alkylation reactions of unactivated arenes with alkyl bromides via visible-light induced Pd catalysis was reported. The reaction proceeded smoothly under mild conditions without any skeletal rearrangement of the alkyl groups. The direct syntheses of structurally diverse linear and branched alkylarenes, including the late-stage phenylation of biol. active mols. and an orthogonal one-pot sequential Pd-catalyzed C-C bond-forming reaction, were achieved with exclusive chemoselectivity and exceptional functional group tolerance. Comprehensive mechanistic investigations through a combination of exptl. and computational methods revealed a distinguishable Pd(0)/Pd(I) redox catalytic cycle and the origin of the counter-intuitive reactivity differences among alkyl halides. In addition to this study using (Bromomethyl)cyclopropane, there are many other studies that have used (Bromomethyl)cyclopropane(cas: 7051-34-5Quality Control of (Bromomethyl)cyclopropane) was used in this study.

(Bromomethyl)cyclopropane(cas: 7051-34-5) is used as a synthetic building block for the introduction of the cyclopropylmethyl group. It was also used in the synthesis of 1,4-dienes via iron-catalyzed cross-coupling with alkenyl Grignard reagents.Quality Control of (Bromomethyl)cyclopropane

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary

《Carbamate as an accelerating group in intermolecular Pauson-Khand reaction》 was published in Tetrahedron Letters in 2020. These research results belong to Asano, Shota; Itto-Nakama, Kaori; Arimoto, Hirokazu. Category: bromides-buliding-blocks The article mentions the following:

The Pauson-Khand reaction (PKR) is a powerful means for the construction of cyclopentenones. However, its applications are limited to the intramol. version of this reaction because poor yield and regioselectivity are often the major problems in intermol. PKR. Herein, it was shown that a carbamate moiety in alkene substrate accelerates this intermol. PKR. The reaction of N-4-dimethylaminophenyl O-allyl carbamate with alkyne-cobalt complex gave cyclopentenones in high yields (up to 90%) and regioselectivity (>9:1). The results came from multiple reactions, including the reaction of 4-Bromobutanoic acid(cas: 2623-87-2Category: bromides-buliding-blocks)

4-Bromobutanoic acid(cas: 2623-87-2) belongs to carboxylic acids. The chief chemical characteristic of the carboxylic acids is their acidity. They are generally more acidic than other organic compounds containing hydroxyl groups but are generally weaker than the familiar mineral acids (e.g., hydrochloric acid, HCl, sulfuric acid, H2SO4, etc.).Category: bromides-buliding-blocks

Referemce:
Bromide – Wikipedia,
bromide – Wiktionary