Month: September 2022

Category: alcohols-buliding-blocks《Synthesis and biological activity of novel tert-amylphenoxyalkyl (homo)piperidine derivatives as histamine H₃R ligands》 was published in 2017. The authors were Kuder, Kamil J.;Lazewska, Dorota;Kaleta, Maria;Latacz, Gniewomir;Kottke, Tim;Olejarz, Agnieszka;Karcz, Tadeusz;Fruzinski, Andrzej;Szczepanska, Katarzyna;Karolak-Wojciechowska, Janina;Stark, Holger;Kiec-Kononowicz, Katarzyna, and the article was included in《Bioorganic & Medicinal Chemistry》. The author mentioned the following in the article:

As a continuation of the authors’ search for novel histamine H₃ receptor ligands a series of twenty new tert-amyl phenoxyalkylamine derivatives (2-21) was synthesized. Compounds of four to eight carbon atoms spacer alkyl chain were evaluated on their binding properties at human histamine H₃ receptor (hH₃R). The highest affinities were observed for the pentyl derivatives (K_i = 8.8-23.4 nM range) and among them piperidine derivative 1-(5-(4-(tert-pentyl)phenoxy)pentyl)piperidine hydrogen oxalate (6) with K_i = 8.8 nM. Structures (6), 3-methyl-1-(5-(4-(tert-pentyl)phenoxy)pentyl)piperidine hydrogen oxalate (7) were also classified as antagonists in cAMP accumulation assay (with EC₅₀ = 157 and 164 nM, resp.). Moreover, new compounds were also evaluated for anticonvulsant activity in Antiepileptic Screening Program (ASP) at National Institute of Neurol. Disorders and Stroke (USA). Seven compounds showed anticonvulsant activity at maximal electroshock (MES) test in the dose of 30 mg/kg at 0.5 h. In the s.c. pentetrazole (scMET) test compound 4-methyl-1-(4-(4-(tert-pentyl)phenoxy)butyl)piperidine hydrogen oxalate (4) showed protection at 100 and 300 mg/kg dose at mice, however compounds showed high neurotoxicity in rotarod test at used doses. Also, mol. modeling studies were undertaken, to explain affinity of compounds at hH₃R (taking into the consideration x-ray anal. of compound 1-(8-(4-(tert-pentyl)phenoxy)octyl)piperidine hydrogen oxalate (18)). To estimate “drug-likeness” of selected compounds in silico and exptl. evaluation of lipophilicity, metabolic stability and cytotoxicity was performed. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Category: alcohols-buliding-blocks

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Zorn, Kimberley M.;Foil, Daniel H.;Lane, Thomas R.;Russo, Daniel P.;Hillwalker, Wendy;Feifarek, David J.;Jones, Frank;Klaren, William D.;Brinkman, Ashley M.;Ekins, Sean published 《Machine Learning Models for Estrogen Receptor Bioactivity and Endocrine Disruption Prediction》. The research results were published in《Environmental Science & Technology》 in 2020.Recommanded Product: 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:

The U. S. Environmental Protection Agency (EPA) periodically releases in vitro data across a variety of targets, including the estrogen receptor (ER). In 2015, the EPA used this data to construct math. models of ER agonist and antagonist pathways to prioritize chems. for endocrine disruption testing. However, math. models require in vitro data prior to predicting estrogenic activity, but machine learning methods are capable of prospective prediction from mol. structure alone. The current study describes the generation and evaluation of Bayesian machine learning models grouped by the EPA’s ER agonist pathway model, using multiple data types with proprietary software, Assay Central. External predictions with three test sets of in vitro and in vivo reference chems. with agonist activity classifications were compared to previous math. model publications. Training datasets were subjected to addnl. machine learning algorithms and compared with rank normalized scores of internal five-fold cross-validation statistics. External predictions were found to be comparable or superior to previous studies published by the EPA. When assessing six addnl. algorithms for the training datasets, Assay CentralTM performed similarly at a reduced computational cost. This study demonstrates machine learning can prioritize chems. for future in vitro and in vivo testing of ER agonism. And 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) was used in the research process.

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Recommanded Product: 4-(2-Phenylpropan-2-yl)phenol 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

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Alcohol – Wikipedia,
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Reinisch, Jens;Klamt, Andreas published 《Correction to “Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS” [Erratum to document cited in CA164:106271]》 in 2016. The article was appeared in 《Industrial & Engineering Chemistry Research》. They have made some progress in their research.SDS of cas: 80-46-6 The article mentions the following:

The final conversion within eq 4 in the original manuscript is incorrect; The correct equation has been given. There is an analog error in eq 11; The corrected equation has been given. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. SDS of cas: 80-46-6

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Alcohol – Wikipedia,
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HPLC of Formula: 140-66-9《4-Octylphenol induces developmental abnormalities and interferes the differentiation of neural crest cells in Xenopus laevis embryos》 was published in 2021. The authors were Xu, Yang;Jang, Ji Hyun;Gye, Myung Chan, and the article was included in《Environmental Pollution (Oxford, United Kingdom)》. The author mentioned the following in the article:

Developmental toxicity of 4-octylphenol (OP), an estrogenic endocrine disruptor was verified using frog embryo teratogenesis assay Xenopus. LC50, EC50Malformtion and EC50Melanocyte-dysgenesis of OP were 9.9, 10.5, and 2.4μM, resp. In tadpoles, despite the low teratogenic index, 2μM OP significantly inhibited head cartilage development and tail malformation. The total length of tadpole was significantly increased at 5μM and decreased at 10μM OP. In OP-treated tadpoles, head cartilages were frequently missed and col2a1 mRNA was decreased at 2μM, indicating a chondrogenic defect in developing head. In the head skin of 1μM OP-treated tadpoles, number of melanocytes and melanogenic pathway genes expression were significantly decreased. In the head-neck junction of stage 22 embryos, OP increased foxd3 and sox10 mRNA and SOX10(+) neural crest cells (NCCs) in somite mesoderm and endoderm, indicating the inhibition of chondrogenic differentiation, ectopic migration to endoderm, and undifferentiation of NCCs by OP. Together, OP-induced head dysplasia and inhibition of melanogenesis may be attributable to deregulation of neural crest cells in embryos. In tadpoles, OP at 1μM significantly increased lipid hydroperoxide and induced spliced xbp1 mRNA, an IRE1 pathway endoplasmic reticulum stress (ERS) marker and p-eIF2α protein, a PERK pathway ERS marker. OP at 10μM induced CHOP mRNA, pro-apoptotic genes expression, DNA fragmentation, and cleaved caspase-3, suggesting that OP differentially induced ERS and apoptosis according to the concentration in embryos. In 5-10μM OP-treated stage 22 embryos and stage 45 tadpole heads, Ki67 was significantly increased, suggesting the apoptosis-induced proliferation of embryonic cells in the OP-treated embryos. Together, OP should be managed as a developmental toxicant altering the behavior of NCCs in vertebrates. The experimental procedure involved many compounds, such as 4-tert-Octylphenol (cas: 140-66-9) .

4-tert-Octylphenol(cas: 140-66-9) is a common environmental pollutant showing weak estrogenic effects.HPLC of Formula: 140-66-9 It has been shown to cause harm to vertebrate male reproductive systems.

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Alcohol – Wikipedia,
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Hughes-Oliver, Jacqueline M.;Xu, Guangning;Baynes, Ronald E. published 《Skin permeation of solutes from metalworking fluids to build prediction models and test A partition theory》. The research results were published in《Molecules》 in 2018.Synthetic Route of C11H16O The article conveys some information:

Permeation of chem. solutes through skin can create major health issues. Using the membrane-coated fiber (MCF) as a solid phase membrane extraction (SPME) approach to simulate skin permeation, we obtained partition coefficients for 37 solutes under 90 treatment combinations that could broadly represent formulations that could be associated with occupational skin exposure. These formulations were designed to mimic fluids in the metalworking process, and they are defined in this manuscript using: one of mineral oil, polyethylene glycol-200, soluble oil, synthetic oil, or semi-synthetic oil; at a concentration of 0.05 or 0.5 or 5 percent; with solute concentration of 0.01, 0.05, 0.1, 0.5, 1, or 5 ppm. A single linear free-energy relationship (LFER) model was shown to be inadequate, but extensions that account for exptl. conditions provide important improvements in estimating solute partitioning from selected formulations into the MCF. The benefit of the Expanded Nested-Solute-Concentration LFER model over the Expanded Crossed-Factors LFER model is only revealed through a careful leave-one-solute-out cross-validation that properly addresses the existence of replicates to avoid an overly optimistic view of predictive power. Finally, the partition theory that accompanies the MCF approach is thoroughly tested and found to not be supported under complex exptl. settings that mimic occupational exposure in the metalworking industry.4-tert-Amylphenol (cas: 80-46-6) were involved in the experimental procedure.

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group.Some low molecular weight alcohols of industrial importance are produced by the addition of water to alkenes. Ethanol, isopropanol, 2-butanol, and tert-butanol are produced by this general method. Synthetic Route of C11H16O

Reference:
Alcohol – Wikipedia,
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Product Details of 599-64-4In 2022, Ma, Chuan;Kumagai, Shogo;Saito, Yuko;Kameda, Tomohito;Yoshioka, Toshiaki published 《An integrated utilization strategy of printed circuit boards and waste tire by fast co-pyrolysis: Value-added products recovery and heteroatoms transformation》. 《Journal of Hazardous Materials》published the findings. The article contains the following contents:

Fast co-pyrolysis has been suggested as a promising technique to solve the environmental issues and simultaneously recover value-added products from polymer wastes. However, to date, no studies have focused on fast co-pyrolysis of printed circuit boards (PCB) and waste tire (WT). Therefore, we comprehensively investigated the fast co-pyrolysis of PCB and WT using pyrolysis-gas chromatog./mass spectrometry. The results show that an increase in temperature during fast pyrolysis improved the interactions between the PCB and WT pyrolyzates, increasing the formation of aliphatic and aromatic compounds The formation of p-cymene was greatly induced by the isomerization and dehydrogenation reactions of -limonene. Co-pyrolysis reduced the formation of brominated phenols and benzothiazole from PCB and WT pyrolysis, resp., whereas promoted the interactions between Br- and S/N-containing radicals, concentrating them into heavy compounds Increasing the temperature enhanced the release of heteroatom compounds The findings suggest that debromination of PCB achieved via dehydrogenation of WT pyrolysis provoked secondary reactions of olefins and interactions of heteroatom radicals. The major products were accurately predicted by different fitting models using response surface methodol., indicating the synergistic interactions during co-pyrolysis. The results were beneficial for optimizing the exptl. parameters to obtain the maximum yield of desired products. To complete the study, the researchers used 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) .

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Product Details of 599-64-4 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

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Alcohol – Wikipedia,
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Application In Synthesis of 4-(2-Phenylpropan-2-yl)phenol《An interim internal Threshold of Toxicologic Concern (iTTC) for chemicals in consumer products, with support from an automated assessment of ToxCast dose response data》 was published in 2020. The authors were Blackburn, Karen L.;Carr, Gregory;Rose, Jane L.;Selman, Bastian G., and the article was included in《Regulatory Toxicology and Pharmacology》. The author mentioned the following in the article:

Addnl. non-animal methods are urgently needed to meet regulatory and animal welfare goals. TTC is a broadly used risk assessment tool. TTC based on external dose has limited utility for multi-route exposure and some types of structure activity relationship assessments. An internal TTC (iTTC), where thresholds are based on blood concentration, would extend the applicability of TTC. While work is on-going to develop robust iTTC thresholds, we propose an interim conservative iTTC. Specifically, an interim iTTC of 1μM, supported by the published experience of the pharmaceutical industry, a literature review of non-drug chem./receptor interactions, and anal. of ToxCast data. ToxCast data were used to explore activity vs. the 1μM interim iTTC and recommendations for the anal. and interpretation of HTS data. Test concentration-based points of departure were classified to identify quality of fit to the Hill Model. We identified, for exclusion from the approach, estrogen receptor and androgen receptor targets as potent chem./receptor interactions potentially associated with low dose exposure to non-pharmaceutical active ingredients in addition to the original TTC exclusions. With these exclusions, we conclude that a 1μM plasma concentration is unlikely to be associated with significant biol. effects from chems. not intentionally designed for biol. activity. To complete the study, the researchers used 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) .

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Application In Synthesis of 4-(2-Phenylpropan-2-yl)phenol 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Li, Jing;Wu, Yalin;Bai, Huahua;Wen, Xiangli;Zhou, Qingxiang;Yuan, Yongyong;Liu, Yongli;Chen, Chunmao;Guo, Libing published 《Highly efficient adsorption and mechanism of alkylphenols on magnetic reduced graphene oxide》 in 2021. The article was appeared in 《Chemosphere》. They have made some progress in their research.Application of 140-66-9 The article mentions the following:

The influence of alkylphenols to environment cannot be ignored, as they are common product from chem. industries and potential threat to human health. Some alkylphenols are listed as persistent toxic substances (PTS) by the United Nations Environment Program (UNEP). In this study, the optimized magnetic reduced graphene oxide (MrGO) was synthesized by a facile solvothermal method, and investigated for adsorption of three typical alkylphenols. In neutral condition, MrGO showed extremely high adsorption capacity of three typical alkylphenols, 4-heptylphenol (4-HP), 4-tert-octylphenol (4-OP), and 4-nonylphenol (4-NP), which could reach 938.9 mg g^-1 (40 °C), 987.8 mg g^-1 (40 °C), and 989.7 mg g^-1 (20 °C), resp. This study revealed that the adsorption process was a heterogeneous multi-layer phys. adsorption, and the adsorption rates were related to the number of unoccupied vacancies on the adsorbent surface. From batch experiments and d. functional theory (DFT) calculations, the main adsorption interactions between MrGO and alkylphenols were deduced to be π-π, hydrogen-bond, and hydrophobic interactions. What′s more, the different affinities of MrGO towards different targets were further distinguished and explained in detail. The wonderful stability and recyclability of MrGO made it a promising cost-effective remediation candidate.4-tert-Octylphenol (cas: 140-66-9) were involved in the experimental procedure.

4-tert-Octylphenol(cas: 140-66-9) is a common environmental pollutant showing weak estrogenic effects.Application of 140-66-9 It has been shown to cause harm to vertebrate male reproductive systems.

Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Lee, Seok-Hee;Seo, Huiwon;Seo, Hyeyeong;Lazari, Maria;D’Agostino, Martin;Byrd, Nick;Yoon, Kyong Sup;Lee, Hee-Seok;Park, Yooheon published 《An In vitro dimerization assay for the adverse outcome pathway approach in risk assessment of human estrogen receptor α-mediated endocrine-disrupting chemicals》. The research results were published in《Chemosphere》 in 2022.Application In Synthesis of 4-(2-Phenylpropan-2-yl)phenol The article conveys some information:

The adverse outcome pathway (AOP) has been recently proposed as an effective framework for chem. risk assessment. The AOP framework offers the advantage of effectively integrating individual in vitro studies and in silico prediction models. Thus, the development of an effective testing method to measure key events caused by chems. is essential for chem. risk assessment through a fully developed AOP framework. We developed a human cell-based estrogen receptor α (ERα) dimerization assay using the bioluminescence resonance energy transfer (BRET) technique and evaluated the ERα dimerization activities of 72 chems. Fifty-one chems. were identified to mediate dimerization of ERα, and the BRET-based ERα dimerization assay could effectively measure the events that mediated dimerization of ERα by the estrogenic chems. These results were compared with the results of pre-existing assay to determine whether the BRET-based ERα dimerization assay could be employed as an in vitro test method to provide scientific information for explaining key events as a part of the AOP framework. Consequently, we propose that the BRET-based ERα dimerization assay is suitable for measuring the chem.-mediated dimerization of ERα, a key event in the AOP framework for cellular-level risk assessment of estrogenic chems. To complete the study, the researchers used 4-(2-Phenylpropan-2-yl)phenol (cas: 599-64-4) .

4-(2-Phenylpropan-2-yl)phenol(cas:599-64-4) is a natural product found in Panax ginseng.Application In Synthesis of 4-(2-Phenylpropan-2-yl)phenol 4-(2-Phenylpropan-2-yl)phenol is a useful reagent for preparing and characterizing aromatic polyphosphonates as high refractive index polymers.

Reference:
Alcohol – Wikipedia,
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Computed Properties of C11H16OIn 2020, Bub, Christina L.;Thoennissen, Vinzenz;Patureau, Frederic W. published 《Benzophenothiazine and Its Cr(III)-Catalyzed Cross Dehydrogenative Couplings》. 《Organic Letters》published the findings. The article contains the following contents:

In stark contrast to phenothiazines and their prevalence for cross-dehydrogenative amination reactions, benzophenothiazine has a pronounced preference for cross-dehydrogenative C-C bond-forming reactions. Moreover, the substrate is very versatile, leading to several new classes of C-C bond-forming reactions and many new oxidative coupling product architectures, including unprecedented indole fused paddlewheel-like structures. To complete the study, the researchers used 4-tert-Amylphenol (cas: 80-46-6) .

4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Owing to the presence of the polar OH alcohols are more water-soluble than simple hydrocarbons. Methanol, ethanol, and propanol are miscible in water. Butanol, with a four-carbon chain, is moderately soluble.Computed Properties of C11H16O

Reference:
Alcohol – Wikipedia,
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