Month: September 2022

Application of 599-64-4In 2020, Kirchnawy, Christian;Hager, Fiona;Osorio Piniella, Veronica;Jeschko, Mathias;Washuettl, Michael;Mertl, Johannes;Mathieu-Huart, Aurelie;Rousselle, Christophe published 《Potential endocrine disrupting properties of toys for babies and infants》. 《PLoS One》published the findings. The article contains the following contents:

The purpose of this study was to measure hormonal activity of substances leaching from toys and to identify potential endocrine disruptors causing that activity. For this purpose, migration experiments of toys were conducted in saliva simulants. Chem. trace anal.-namely, GC-MS and HPLC-MS- was used to identify which compounds may be responsible for endocrine activity in the sample migrates. Nine out of 18 tested toys showed significant estrogenic activity. For two samples, the detected estrogenic activity could be well explained by detecting the known endocrine active substance bisphenol A (BPA). For all identified substances, including BPA, a risk assessment for human health was performed by comparing the exposure dose, calculated based on the determined substance concentration, to toxicol. reference values. Using worst-case scenarios, the exposure to BPA by mouthing of the two estrogen active, BPA-containing toys could be above the temporary TDI that EFSA has calculated This demonstrates that some toys could significantly contribute to the total exposure to BPA of babies and infants. For seven out of nine estrogen active samples, the source of the estrogen activity could not be explained by anal. for 41 known or suspected endocrine active substances in plastic, indicating that the estrogen activities were caused by currently unknown endocrine active substances, or by endocrine active substances that would currently not be suspected in toys. 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 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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Application In Synthesis of 2,2-Methylenebis(6-tert-butyl-p-cresol)《Extracts of endophytic fungi from leaves of selected Nigerian ethnomedicinal plants exhibited antioxidant activity》 was published in 2021. The authors were Ibrahim, Mutiat;Oyebanji, Elizabeth;Fowora, Muinah;Aiyeolemi, Ayobami;Orabuchi, Chiamaka;Akinnawo, Babajide;Adekunle, Adedotun A., and the article was included in《BMC Complementary Medicine and Therapies》. The author mentioned the following in the article:

Plants with an ethnobotanical history are known to harbor diverse group of endophytic fungi, which constitute major natural sources of bioactive compounds In the present study, we evaluated the antioxidant activity of endophytic fungi from eight Nigerian ethnomedicinal plants. Endophytic fungi were isolated from the leaves of Acalypha ornata, Albizia zygia, Alchornea cordifolia, Chrysophyllum albidum, Ficus exasperata, Gomphrena celosioides, Millettia thonningii, and Newbouldia laevis. Endophytic fungi were isolated from the leaves of selected plants via surface sterilization. Isolated fungi were identified by internal transcribed spacer (ITS-rDNA) sequence anal. Pure fungal strains were subjected to fermentation process on solid rice medium and metabolites extracted using ethyl-acetate. Fungal crude extracts were screened for antioxidant activity using 2, 2- diphenyl-1-picrylhydrazyl (DPPH) radical scavenging and reduction of ferric ion assays. Gas chromatog./mass spectrometry (GC/MS) anal. was used to identify the major chem. constituents in active fungal extracts A total of eighteen fungal endophytes with fungal codes CU (061 and 062); ZA (161, 162, 163, and 164); LO (261); CA (041, 042, and 043); FE (081, 082, and 084); GE (091); MO (211 and 212); and NA (021 and 022) were isolated from the eight ethnomedicinal plants A. ornata, A. zygia, A. cordifolia, C. albidum, F. exasperata, G. celosioides, M. thonningii, and N. laevis resp. ZA 163 and MO 211 fungal extracts showed significant (p < 0.05) radical scavenging activity with IC50 values of 50.53 ± 0.01 and 86.69 ± 0.02μg/mL resp. Fungal extract CA 041 demonstrated significantly (p < 0.01) higher iron chelating activity than standard gallic acid with absorbance values of 0.803 and 1.107 at 250 and 500μg/mL concentrations resp. Pyrogallol, phenol, 2,6-dimethoxy-, phytol, dl-alpha-tocopherol, alpha-tocospiro, oleamide, Me stearate, oleic acid, palmitic acid, campesterol, stigmasterol, β-sitosterol, urs-12-en-24-oic acid, 3-oxo-, Me ester, lup-20(29)-en-3-one, and lupeol were detected in the selected active extracts These results showed that leaves of the selected Nigerian plants harbor diverse group of endophytic fungi, which can be potential antioxidant resource. The experimental procedure involved many compounds, such as 2,2-Methylenebis(6-tert-butyl-p-cresol) (cas: 119-47-1) .

Application In Synthesis of 2,2-Methylenebis(6-tert-butyl-p-cresol)2,2′-Methylenebis(4-methyl-6-tert-butylphenol)(CAS: 119-47-1) is a natural product found in Streptomyces and Aspergillus fumigatus .

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Computed Properties of C8H10FNOIn 2017, Guo, Jing;Zhu, Mingyue;Wu, Tianxiao;Hao, Chenzhou;Wang, Kai;Yan, Zizheng;Huang, Wanxu;Wang, Jian;Zhao, Dongmei;Cheng, Maosheng published 《Discovery of indolin-2-one derivatives as potent PAK4 inhibitors: Structure-activity relationship analysis, biological evaluation and molecular docking study》. 《Bioorganic & Medicinal Chemistry》published the findings. The article contains the following contents:

Utilizing a pharmacophore hybridization approach, a novel series of substituted indolin-2-one derivatives were designed, synthesized and evaluated for their in vitro biol. activities against p21-activated kinase 4. Three compounds including I exhibited the most potent inhibitory activity against PAK4 (IC₅₀ = 22 nM, 16 nM and 27 nM, resp.). Among them, compound I showed the highest antiproliferative activity against A549 cells (IC₅₀ = 0.83 μM). Apoptosis anal. in A549 cells suggested that compound I delayed cell cycle progression by arresting cells in the G2/M phase of the cell cycle, retarding cell growth. Further investigation demonstrated that compound I strongly inhibited migration and invasion of A549 cells. Western blot anal. indicated that compound I potently inhibited the PAK4/LIMK1/cofilin signaling pathways. Finally, the binding mode between compound I with PAK4 was proposed by mol. docking. A preliminary ADME profile of the compound I was also drawn on the basis of QikProp predictions.(S)-2-Amino-2-(4-fluorophenyl)ethanol (cas: 224434-01-9) were involved in the experimental procedure.

(S) – 2-amino-2 – (4-fluorophenyl) ethanol (cas: 224434-01-9) has the characteristics of alcohol. In general, the hydroxyl group makes alcohols polar. Those groups can form hydrogen bonds to one another and to most other compounds. Computed Properties of C8H10FNO

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Reeves, Richard E.;Meleney, Henry E.;Frye, William W. published 《Cultivation of Entamoeba histolytica with penicillin-inhibited Bacteroides symbiosus cells. I. Pyridoxine requirement》. The research results were published in《American Journal of Hygiene》 in 1959.SDS of cas: 148-51-6 The article conveys some information:

In a modified Shaffer-Frye culture system it was found that the multiplication of Entamoeba histolytica is strongly inhibited by low concentrations of deoxypyridoxol. The effect of this substance is reversed by the addition of pyridoxal, pyridoxylamine, pyridoxol or pyridoxal phosphate. The last substance was shown to be more effective than pyridoxol in reversing the action of desoxypyridoxol. Conditions were found which allowed the determination of the concentrations of desoxypyridoxol required to reduce to half-maximum the multiplication of E. histolytica. These half-maximum concentrations were reproducible for given stains of amebae, but significant differences were found among 5 strains examined. The F-22 and a newly isolated strain (JH) were more sensitive, the DKB, 200 and K-9 strains were less sensitive to the anti-metabolite. Neither the F-22 nor the DKB strain developed the ability to tolerate larger amounts of anti-metabolite upon continued cultivation in media containing it. Desoxypyridoxol was also effective in preventing the growth of E. histolytica in Cleveland-Collier cultures in the presence of a multiplying mixed-bacterial flora. These results show that there is a pyriodoxine requirement for the multiplication of E. histolytica in the MS-F system. It is not definitely established whether the action of the anti-metabolite is directly on the ameba or upon some phase of the residual metabolism of the accompanying penicillin-inhibited bacterial cells.5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride (cas: 148-51-6) were involved in the experimental procedure.

5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol hydrochloride(cas:148-51-6 SDS of cas: 148-51-6) is a vitamin B6 antimetabolite with diverse biological activities. It inhibits transport of pyridoxine , pyridoxal, and pyridoxamine in and reduces growth of S. carlsbergensis cells. DOP inhibits sphingosine-1-phosphate (S1P) lyase and reduces cyclic stretch-induced apoptosis in alveolar epithelial MLE-12 cells.

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Klein, Tobias;Lenahan, Frances D.;Kerscher, Manuel;Rausch, Michael H.;Economou, Ioannis G.;Koller, Thomas M.;Froeba, Andreas P. published 《Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations》 in 2020. The article was appeared in 《Journal of Physical Chemistry B》. They have made some progress in their research.HPLC of Formula: 2425-77-6 The article mentions the following:

This work contributes to the characterization of long linear and branched alkanes and alcs. via the determination of their thermophys. properties up to temperatures of 573.15 K. For this, exptl. techniques including surface light scattering (SLS) and mol. dynamics (MD) simulations were used under equilibrium conditions to analyze the influences of chain length, branching, and hydroxylation on liquid d., liquid viscosity, and surface tension. For probing these effects, 12 pure model systems given by the linear alkanes n-dodecane, n-hexadecane, n-octacosane, n-triacontane, and n-tetracontane, the linear alcs. 1-dodecanol, 1-hexadecanol, and 1,12-dodecanediol, the branched alkanes 2,2,4,4,6,8,8-heptamethylnonane (HMN) and 2,6,10,15,19,23-hexamethyltetracosane (squalane), and the branched alcs. 2-butyl-1-octanol and 2-hexyl-1-decanol were investigated at or close to saturation conditions at temperatures between 298.15 and 573.15 K. Based on the exptl. results for the liquid densities, liquid viscosities, and surface tensions with average expanded uncertainties (k = 2) of 0.061, 2.1, and 2.6%, resp., the performance of the three commonly employed force fields (FFs) TraPPE, MARTINI, and L-OPLS was assessed in MD simulations. To improve the simulation results for the best-performing all-atom L-OPLS FF at larger temperatures, a modified version was suggested. This incorporates a temperature dependence for the energy parameters of the Lennard-Jones potential obtained by calibrating only against the exptl. liquid d. data of n-dodecane. By transferring this approach to all other systems studied, the modified L-OPLS FF shows now a distinctly better representation of the equilibrium and transport properties of the long alkanes and alcs., especially at high temperatures And 2-Hexyl-1-decanol (cas: 2425-77-6) was used in the research process.

2-Hexyl-1-decanol(cas: 2425-77-6) has been shown to inhibit the growth of b16 mouse melanoma cells, suggesting it may be useful for treating skin cancer.HPLC of Formula: 2425-77-6 This fatty acid also has transport properties and can form hydrogen bonds with other molecules.

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Cui, Wei-chan;Wang, Bing;Guo, Meng-bo;Liu, Yang;Jacquin-Joly, Emmanuelle;Yan, Shan-chun;Wang, Gui-rong published 《A receptor-neuron correlate for the detection of attractive plant volatiles in Helicoverpa assulta (Lepidoptera: Noctuidae)》. The research results were published in《Insect Biochemistry and Molecular Biology》 in 2018.SDS of cas: 78-69-3 The article conveys some information:

Plant volatiles are vital cues in the location of hosts for feeding and oviposition for Lepidoptera moths. The noctuid Helicoverpa assulta is a typical polyphagous moth, regarded as a good model for studying the olfactory reception of plant volatiles. In this study, four full-length genes encoding odorant receptors HassOR24, HassOR40, HassOR41, and HassOR55 expressed in antenna in H. assulta were functionally characterized. The highly expressed HassOR40 was narrowly tuned to a few structurally-related plant volatiles: geranyl acetate, geraniol and nerolidol. By systematically analyzing responses of single neuron in both trichoid sensilla and basiconic sensilla using single sensillum recording, the specific neuron B in one type of short trichoid sensilla was found to be mainly activated by the same chems. as HassOR40 with high sensitivity, and with no significant difference between male and female neurons. Thus, a clear “receptor-neuron” relationship in H. assulta was demonstrated here, suggesting that HassOR40/HassOrco are expressed in neuron B of short trichoid sensilla. The active tobacco volatile nerolidol, recognized by this receptor-neuron line, elicits significant behavioral attraction of both sexes in H. assulta adults. The results indicate that we identified a receptor-neuron route for the peripheral coding of a behaviorally relevant host volatile in H. assulta. To complete the study, the researchers used 3,7-Dimethyloctan-3-ol (cas: 78-69-3) .

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.SDS of cas: 78-69-3 Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Category: alcohols-buliding-blocksIn 2021, Kundra, Milan;Grall, Tom;Ng, Derrick;Xie, Zongli;Hornung, Christian H. published 《Continuous Flow Hydrogenation of Flavorings and Fragrances Using 3D-Printed Catalytic Static Mixers》. 《Industrial & Engineering Chemistry Research》published the findings. The article contains the following contents:

A new type of additively manufactured catalytic static mixer, coated with alumina-supported metal catalysts, has been used for the hydrogenation of various model compounds commonly employed in the flavoring and fragrance industries. These heterogeneous catalytic reactions were performed inside an intensified tubular flow reactor housing several catalytic static mixers. In addition to electroplated and cold-sprayed catalyst coatings, which were presented by our group in earlier work, we herein demonstrate a series of alumina-supported metal catalysts for the first time, namely Pd, Pt, Ru, and Ni, supported on alumina and deposited on stainless-steel static mixers. The continuous flow hydrogenation of (-)-isopulegol at 24 bar and 130°C produced the high value product (-)-menthol at full conversion with a 98.8% purity and a space-time yield of 2.66 kg L^-1 h^-1.3,7-Dimethyloctan-3-ol (cas: 78-69-3) were involved in the experimental procedure.

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Category: alcohols-buliding-blocks Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Ko, Kyung Yuk;Jeon, Hye Lyun;Kim, Joohwan;Kim, Tae Sung;Hong, Yoon-hee;Jeong, Mi Kyung;Park, Kyo-Hyun;Kim, Bae-Hwan;Park, Sera;Jang, Won-hee;Cho, Sun-A.;An, Susun;Cho, Ah Rang;Yi, Jung-Sun;Kim, Ji-Young;Kim, Hak;Lee, Jong Kwon;Park, Ki Sook published 《Two tiered approaches combining alternative test methods and minimizing the use of reconstructed human cornea-like epithelium tests for the evaluation of eye irritation potency of test chemicals》. The research results were published in《Toxicology In Vitro》 in 2020.Recommanded Product: 110-03-2 The article conveys some information:

In order to overcome the limitations of single in vitro eye irritation tests, Integrated Approaches to Testing Assessment strategies have been suggested for evaluating eye irritation. This study developed two tiered approaches combining alternative test methods. They were designed in consideration of the solubility property of test chems. and to use the RhCE tests at final steps. The tiered approach A is composed of the STE, BCOP, HET-CAM or RhCE tests, whereas the tiered approach B is designed to perform simultaneously two in vitro test methods at the first stage and the RhCE test at the final stage. The predictive capacity of the two tiered approaches was estimated using 47 chems. The accuracy, sensitivity, and specificity value of the tiered approach A were 95.7% (45/47), 100% (34/34), and 84.6% (11/13), resp., whereas those of the tiered approach B were 95.7% (45/47), 97.1% (33/34), and 92.3% (12/13), resp. The approach A and B were considered to be available methods for distinguishing test chems. of Category 1 (all 73.3%) and No Category (84.6% and 92.3%), resp. Especially, the approach B was considered as an efficient method as the Bottom-Up approach, because it predicted correctly test chems. classified as No Category. And 2,5-Dimethyl-2,5-hexanediol (cas: 110-03-2) was used in the research process.

2,5-Dimethyl-2,5-hexanediol(cas:110-03-2) was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.Recommanded Product: 110-03-2

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Berenguer, Cristina;Pereira, Jorge A. M.;Camara, Jose S. published 《Urinary volatomic profile of traditional tobacco smokers and electronic cigarettes users as a strategy to unveil potential health issues》. The research results were published in《Journal of Separation Science》 in 2022.Safety of 3,7-Dimethyloctan-3-ol The article conveys some information:

Many harmful and potentially harmful constituents are present in tobacco products. Cigarette smoke is known to cause different forms of cancer and trigger the development of chronic diseases. In the last decade, electronic cigarettes have emerged as a healthier alternative associated to less harmful effects in comparison to traditional tobacco. However, the lack of standardization of electronic cigarettes products makes it difficult to establish and compare the real effects on health of products from different manufacturers. To better understand the impact of smoking and vaping, the volat. composition of urine samples from traditional tobacco smokers and electronic cigarette users was established and compared with nonsmokers (control group), using headspace solid-phase microextraction combined with gas chromatog.-mass spectrometry. A total of 45 urinary volatile organic metabolites belonging to different chem. families were identified in the urine of the studied groups. Benzene derivatives, terpenes, and aromatics were the chem. families that contributed the most to the urinary profile of smokers. The vapers urinary volat. pattern was also dominated by terpenes and aromatics, in addition to alcs. The orthogonal partial least squares-discriminant anal. of the data obtained indicated that the urinary profile of vapers is more closely related to the control group, reinforcing the hypothesis of the lowest harmfulness of electronic cigarettes. Further studies recruiting a higher number of subjects are therefore necessary to consolidate the data obtained. And 3,7-Dimethyloctan-3-ol (cas: 78-69-3) was used in the research process.

3,7-Dimethyloctan-3-ol(cas:78-69-3) is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7.Safety of 3,7-Dimethyloctan-3-ol Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Electric Literature of C11H16O《How Does the Methodology of 3D Structure Preparation Influence the Quality of pK_a Prediction?》 was published in 2015. The authors were Geidl, Stanislav;Svobodova Varekova, Radka;Bendova, Veronika;Petrusek, Lukas;Ionescu, Crina-Maria;Jurka, Zdenek;Abagyan, Ruben;Koca, Jaroslav, and the article was included in《Journal of Chemical Information and Modeling》. The author mentioned the following in the article:

The acid dissociation constant is an important mol. property, and it can be successfully predicted by Quant. Structure-Property Relationship (QSPR) models, even for in silico designed mols. We analyzed how the methodol. of in silico 3D structure preparation influences the quality of QSPR models. Specifically, we evaluated and compared QSPR models based on six different 3D structure sources (DTP NCI, Pubchem, Balloon, Frog2, OpenBabel, and RDKit) combined with four different types of optimization. These analyses were performed for three classes of mols. (phenols, carboxylic acids, anilines), and the QSPR model descriptors were quantum mech. (QM) and empirical partial at. charges. Specifically, we developed 516 QSPR models and afterward systematically analyzed the influence of the 3D structure source and other factors on their quality. Our results confirmed that QSPR models based on partial at. charges are able to predict pK_a with high accuracy. We also confirmed that ab initio and semiempirical QM charges provide very accurate QSPR models and using empirical charges based on electronegativity equalization is also acceptable, as well as advantageous, because their calculation is very fast. On the other hand, Gasteiger-Marsili empirical charges are not applicable for pK_a prediction. We later found that QSPR models for some classes of mols. (carboxylic acids) are less accurate. In this context, we compared the influence of different 3D structure sources. We found that an appropriate selection of 3D structure source and optimization method is essential for the successful QSPR modeling of pK_a. Specifically, the 3D structures from the DTP NCI and Pubchem databases performed the best, as they provided very accurate QSPR models for all the tested mol. classes and charge calculation approaches, and they do not require optimization. Also, Frog2 performed very well. Other 3D structure sources can also be used but are not so robust, and an unfortunate combination of mol. class and charge calculation approach can produce weak QSPR models. Addnl., these 3D structures generally need optimization in order to produce good quality QSPR models. 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. Electric Literature of C11H16O

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