Month: November 2022

Kuckelkorn, Jochen published the artcileA hierarchical testing strategy for micropollutants in drinking water regarding their potential endocrine-disrupting effects-towards health-related indicator values, Quality Control of 117-96-4, the main research area is endocrine disrupting chem drinking water micropollutant hierarchical testing HRIV; Bioassays; Drinking water; Endocrine effects; Risk assessment; Testing strategy.

In Germany, micropollutants that (may) occur in drinking water are assessed by means of the health-related indicator value (HRIV concept), developed by the German Federal Environment Agency. This concept offers five threshold values (≤ 0.01 to ≤ 3μg l-1) depending on availability and completeness of data regarding genotoxicity, neurotoxicity, and germ cell-damaging potential. However, the HRIV concept is yet lacking integration of endocrine disruptors as one of the most prominent toxicol. concerns in water bodies, including drinking water. Thresholds and proposed bioassays hence urgently need to be defined. Since endocrine disruption of ubiquitary chems. as pharmaceuticals, industrial byproducts, or pesticides is a big issue in current ecotoxicol., the aim of this study was to explore endocrine effects, i.e., estrogenic and androgenic effects, as an important, addnl. toxicol. mode of action for the HRIV concept using a hierarchical set of well-known but improved bioassays. Results indicate that all of the 13 tested substances, industrial chems. and combustion products (5), pharmaceuticals and medical agents (4), and pesticides and metabolites (4), have no affinity to the estrogen and androgen receptor in human U2OS cells without metabolic activation, even when dosed at their water solubility limit, while in contrast some of these substances showed estrogenic effects in the RYES assay, as predicted in pre-test QSAR anal. Using a specifically developed S9-mix with the U2OS cells, those micropollutants, i.e., Benzo[a]pyrene, 2,4-Dichlorophenol, 3,3-Dichlorbenzidin, 3,4-Dichloranilin, and diclofenac, they show estrogenic effects at the same concentration range as for the yeast cells. Three of the drinking water-relevant chems., i.e., atrazine, tributyltin oxide, and diclofenac, caused effects on hormone production in the H295R assay, which can be correlated with changes in the expression of steroidogenic genes. One chem., 17α-Ethinylestradiol, caused an estrogenic or anti-androgenic effect in the reproduction test with Potamopyrgus antipodarum. Considering these results, a proposal for a test strategy for micropollutants in drinking water regarding potential endocrine effects (hormonal effects on reproduction and sexual development) will be presented to enhance the existing HRIV concept.

Environmental Science and Pollution Research published new progress about Animal gene Role: BSU (Biological Study, Unclassified), BIOL (Biological Study) (CYP17A1). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Quality Control of 117-96-4.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Xu, Ruting published the artcileA rapid access to aliphatic sulfonyl fluorides, Formula: C9H10O3, the main research area is vinylsulfonyl fluoride tertiary carboxylic acid Eosin photochem decarboxylative fluorosulfonylethylation; alkyl sulfonyl fluoride preparation.

A facile and general approach for the synthesis of aliphatic sulfonyl fluorides via visible-light-mediated decarboxylative fluorosulfonylethylation was presented. The method is based on abundant carboxylic acid feed stock, applicable to various alkyl carboxylic acids including primary, secondary and tertiary acids and is also suitable for the modification of natural products like amino acids, peptides, as well as drugs, forging a rapid, metal-free approach to build sulfonyl fluoride compound libraries of considerable structural diversity. Further diversification of the SO2F-containing products was also demonstrated, which allows for access to a range of pharmaceutically important motifs such as sultam, sulfonate and sulfonamide.

Nature Communications published new progress about Carboxylic esters Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Formula: C9H10O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Estrada, Carl D. published the artcileEnantioselective Desymmetrization of 2-Aryl-1,3-propanediols by Direct O-Alkylation with a Rationally Designed Chiral Hemiboronic Acid Catalyst That Mitigates Substrate Conformational Poisoning, Recommanded Product: 4-Methoxyphenylacetic acid, the main research area is diol benzyl halide boron acid catalyst enantioselective alkylation desymmetrization; alc preparation.

Enantioselective desymmetrization by direct monofunctionalization of prochiral diols is a powerful strategy to prepare valuable synthetic intermediates in high optical purity. Boron acids can activate diols toward nucleophilic additions; however, the design of stable chiral catalysts remains a challenge and highlights the need to identify new chemotypes for this purpose. Herein, the discovery and optimization of a bench-stable chiral 9-hydroxy-9,10-boroxarophenanthrene catalyst is described and applied in the highly enantioselective desymmetrization of 2-aryl-1,3-diols using benzylic electrophiles under operationally simple, ambient conditions. Nucleophilic activation and discrimination of the enantiotopic hydroxy groups on the diol substrate occurs via a defined chair-like six-membered anionic complex with the hemiboronic heterocycle. The optimal binaphthyl-based catalyst 1g features a large aryloxytrityl group to effectively shield one of the two prochiral hydroxy groups on the diol complex, whereas a strategically placed “”methyl blocker”” on the boroxarophenanthrene unit mitigates the deleterious effect of a competing conformation of the complexed diol that compromised the overall efficiency of the desymmetrization process. This methodol. affords monoalkylated products in enantiomeric ratios equal or over 95:5 for a wide range of 1,3-propanediols with various 2-aryl/heteroaryl groups.

Journal of the American Chemical Society published new progress about Alkylation catalysts, stereoselective. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Recommanded Product: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Moritz, Amy E. published the artcileDiscovery, Optimization, and Characterization of ML417: A Novel and Highly Selective D3 Dopamine Receptor Agonist, Category: isoquinoline, the main research area is D3R agonists ML417 beta arrestin G protein neurodegeneration pharmacokinetics.

To identify novel D3 dopamine receptor (D3R) agonists, we conducted a high-throughput screen using a β-arrestin recruitment assay. Counterscreening of the hit compounds provided an assessment of their selectivity, efficacy, and potency. The most promising scaffold was optimized through medicinal chem. resulting in enhanced potency and selectivity. The optimized compound, ML417 (20)(I), potently promotes D3R-mediated β-arrestin translocation, G protein activation, and ERK1/2 phosphorylation (pERK) while lacking activity at other dopamine receptors. Screening of ML417 against multiple G protein-coupled receptors revealed exceptional global selectivity. Mol. modeling suggests that ML417 interacts with the D3R in a unique manner, possibly explaining its remarkable selectivity. ML417 was also found to protect against neurodegeneration of dopaminergic neurons derived from iPSCs. Together with promising pharmacokinetics and toxicol. profiles, these results suggest that ML417 is a novel and uniquely selective D3R agonist that may serve as both a research tool and a therapeutic lead for the treatment of neuropsychiatric disorders.

Journal of Medicinal Chemistry published new progress about Dopaminergic neuron. 5961-59-1 belongs to class isoquinoline, name is 4-Methoxy-N-methylaniline, and the molecular formula is C8H11NO, Category: isoquinoline.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Zhao, Lanxiao published the artcileCalcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane, Name: 1,3-Dimethoxybenzene, the main research area is calcium benzyl complex catalyzed dehydrogenative silylation aromatic ether hydrosilane; scorpionate supported calcium benzyl ether complex preparation crystal structure; mol structure scorpionate supported calcium benzyl ether complex; silyl substituted aromatic ether derivative preparation.

The catalytic regioselective C-H silylation of a wide range of alkoxy-substituted benzene derivatives with primary hydrosilane was achieved using scorpionate-supported Ca benzyl complex [(TpAd,iPr)Ca(p-CH2C6H4Me)(THP)] (1) (TpAd,iPr = hydrotris(3-adamantyl-5-isopropylpyrazolyl)borate, THP = tetrahydropyran) as the precatalyst. This protocol offers an atom-efficient and straightforward method for the synthesis of a variety of silyl-substituted aromatic ether derivatives without a H acceptor and free of transition metal. Ca anisyl complexes [(TpAd,iPr)Ca(o-MeO-m-Br-C6H3)] (5) and [(TpAd,iPr)Ca(o-Me-OCH2C6H4)] (6), proposed as the catalytic reaction intermediates, were isolated and structurally characterized.

ACS Catalysis published new progress about Benzenoid aromatic compounds Role: RCT (Reactant), RACT (Reactant or Reagent). 151-10-0 belongs to class isoquinoline, name is 1,3-Dimethoxybenzene, and the molecular formula is C8H10O2, Name: 1,3-Dimethoxybenzene.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Marrakchi, Mouna published the artcileA new concept of olfactory biosensor based on interdigitated microelectrodes and immobilized yeasts expressing the human receptor OR17-40, Product Details of C11H12O3, the main research area is olfactory biosensor interdigitated microelectrode Saccharomyces receptor OR1740 gene.

This work shows the feasibility of an olfactory biosensor based on the immobilization of Saccharomyces cerevisiae yeast cells genetically modified to express the human olfactory receptor OR17-40 onto interdigitated microconductometric electrodes. This olfactory biosensor has been applied to the detection of its specific odorant (helional) with a high sensitivity (threshold 10-14 M). In contrast, no significant response was observed using a non-specific odorant (heptanal), which suggests a good selectivity. Thus, this work may represent a first step towards a new kind of bioelectronic noses based on whole yeast cells and allowing a real time monitoring of olfactory receptor activation.

European Biophysics Journal published new progress about Biosensors. 1205-17-0 belongs to class isoquinoline, name is 2-Methyl-3-(3,4-methylenedioxyphenyl)propionaldehyde, and the molecular formula is C11H12O3, Product Details of C11H12O3.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Muz, Melis published the artcileNontargeted detection and identification of (aromatic) amines in environmental samples based on diagnostic derivatization and LC-high resolution mass spectrometry, Recommanded Product: Diatrizoic Acid, the main research area is aromatic amine diagnostic derivatization high resolution mass spectrum; Aromatic amines; Diagnostic derivatization; High resolution mass spectrometry.

The presence of aromatic amines in the environment has been in the focus of research, as many of these compounds are known or suspected mutagens and carcinogens. To facilitate the detection of aromatic amines in complex environmental samples by LC-high resolution mass spectrometry, an online-post-column and a pre-column derivatization method to label (in an ideal case) all aromatic amines was evaluated by applying different derivatization reagents. 4-Fluoro-7-nitro-2,1,3-benzoxadiazole (NBD-F) was found to be the most promising labeling reagent due to its high reactivity with both primary and secondary amines and its low signal in pos. mode electrospray ionization (ESI+). Post-column online derivatization did not result in sufficient signal intensities of derivatives With pre-column derivatization most of the selected aromatic amines resulted in a derivative that shows common fragments of diagnostic value. The selectivity of NBD-F was studied in depth with a data set of 220 compounds with different functional groups showing that also aliphatic amines and some thiols yield a derivative The developed method was successfully applied to wastewater effluent samples and several derivatives were confirmed by diagnostic neutral losses.

Chemosphere published new progress about Aromatic amines Role: OCU (Occurrence, Unclassified), POL (Pollutant), OCCU (Occurrence). 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Recommanded Product: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Ismail, Norafiqah published the artcileNon-ionic deep eutectic solvents for membrane formation, Computed Properties of 598-50-5, the main research area is nonionic deep eutectic solvent polyvinylidene fluoride membrane water permeability.

Deep eutectic solvents (DES) have recently emerged as a new class of inexpensive biodegradable solvents and additives with diverse applications. In this study, a new family of non-ionic deep eutectic solvents (NIDES) is proposed for the first time for membrane preparation Three types of NIDES, N-methylacetamide-acetamide (DES-1), N-Me acetamide-N-Me urea (DES-2), and N-Me acetamide-N,N’-dimethyl urea (DES-3) were synthesized and used to dissolve polyvinylidene fluoride (PVDF) polymer. The effects of the additive polyvinylpyrrolidone (PVP) and the type of NIDES on the PVDF membrane characteristics, water permeability and bovine serum albumin (BSA) separation were studied. The membranes prepared with DES-1 and 2 wt% PVP exhibited a good water permeate flux (96.82 L/m2.h) and a high BSA separation factor (96.32%). High performance PVDF membranes can thus be efficiently prepared using biodegradable inexpensive NIDES.

Journal of Membrane Science published new progress about Cloud point. 598-50-5 belongs to class isoquinoline, name is 1-Methylurea, and the molecular formula is C2H6N2O, Computed Properties of 598-50-5.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Matos, Maria Joao published the artcileStructure-Based Optimization of Coumarin hA3 Adenosine Receptor Antagonists, Name: 4-Methoxyphenylacetic acid, the main research area is structure coumarin hA3 adenosine receptor antagonist; crystal structure.

Adenosine receptors are involved in several physiol. processes. Mols. able to selectively modulate one of these receptors represent promising multifunctional agents to treat or slow down the progression of different diseases. 3-Arylcoumarins have already been studied as neuroprotective agents by the group. Here, differently 8-substituted 3-arylcoumarins are complementarily studied as ligands of adenosine receptors, performing radioligand binding assays. Among the synthesized compounds, selective A3 receptor antagonists have been identified. 3-(4-Bromophenyl)-8-hydroxycoumarin (I) proved to be the most potent and selective A3 receptor antagonist (Ki = 258 nM). An anal. of its x-ray diffraction provided detailed information on its structure. Further evaluation of a selected series of compounds indicated that it is the nature and position of the substituents that determine their activity and selectivity. Theor. modeling calculations corroborate and explain the exptl. data, suggesting this novel scaffold has desirable properties for the development of potential multitarget drug candidates.

Journal of Medicinal Chemistry published new progress about Adenosine A3 receptor antagonists. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Name: 4-Methoxyphenylacetic acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem

Wolff, David published the artcileInsights into the variability of microbial community composition and micropollutant degradation in diverse biological wastewater treatment systems, Name: Diatrizoic Acid, the main research area is wastewater treatment plant activated sludge microbial community micropollutant degradation; 16S rRNA amplicon sequencing; Activated sludge; Microbial community; Micropollutants; Sequencing batch reactor (SBR); Wastewater.

The biol. potential of conventional wastewater treatment plants to remove micropollutants mainly depends on process conditions and the predominant microbial community. To explore this dependence and to connect the occurrence of genera with operating conditions, five pilot-scale reactors with different process conditions were combined into two reactor cascades and fed with the effluent of the primary clarifier of a municipal WWTP. All reactors and the WWTP were analyzed for the removal of 33 micropollutants by LC-MS/MS and the presence of the microbial community using 16S rRNA gene sequencing. The overall removal of the micropollutants was slightly improved (ca. 20%) by the reactor cascades in comparison to the WWTP while certain compounds such as diatrizoate, venlafaxine or diclofenac showed an enhanced removal (ca. 70% in one or both cascades). To explore the diverse bacteria in more detail, the general community was divided into a core and a specialized community. Despite their profoundly different operating parameters (especially redox conditions), the different treatments share a core community consisted of 143 genera (9% of the overall community). Furthermore, the alpha- and beta-biodiversity as well as the occurrence of several genera belonging to the specialized microbial community could be linked to the prevalent process conditions of the individual treatments. Members of the specialized community also correlated with the removal of certain groups of micropollutants. Hence, the comparison of the specialized community with micropollutant removal and operating conditions via correlation anal. is a valuable tool for an extended evaluation of prevalent process conditions. Based on an extended data set this approach could also be used to identify organisms as indicators for operating conditions which are beneficial for an improved removal of specific micropollutants.

Water Research published new progress about Acidovorax. 117-96-4 belongs to class isoquinoline, name is Diatrizoic Acid, and the molecular formula is C11H9I3N2O4, Name: Diatrizoic Acid.

Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem