Tag: 200-300

QSAR models to predict mutagenicity of acrylates, methacrylates and α, β-unsaturated carbonyl compounds was written by Perez-Garrido, Alfonso;Helguera, Aliuska Morales;Rodriguez, Francisco Giron;Cordeiro, M. Natalia D. S.. And the article was included in Dental Materials in 2010.SDS of cas: 4074-88-8 This article mentions the following:

The purpose of this study is to develop a quant. structure-activity relationship (QSAR) model that can distinguish mutagenic from nonmutagenic species with α,β-unsaturated carbonyl moiety using two endpoints for this activity, i.e. Ames test and mammalian cell gene mutation test, and also to gather information about the mol. features that most contribute to eliminate the mutagenic effects of these chems. Two data sets were used for modeling the two mutagenicity endpoints: (1) Ames test and (2) mammalian cells mutagenesis. The former comprised 220 mols., while the latter comprised 48 substances, ranging from acrylates and methacrylates to α,β-unsaturated carbonyl compounds The QSAR models were developed by applying linear discriminant anal. (LDA) along with different sets of descriptors computed using the DRAGON software. For both endpoints, there was a concordance of 89% in the prediction and 97% confidentiality by combining the three models for the Ames test mutagenicity. We have also identified several structural alerts to assist the design of new monomers. These individual models and especially their combination are attractive from the point of view of mol. modeling and could be used for the prediction and design of new monomers that do not pose a human health risk. In the experiment, the researchers used many compounds, for example, Diethyleneglycoldiacrylate (cas: 4074-88-8SDS of cas: 4074-88-8).

Diethyleneglycoldiacrylate (cas: 4074-88-8) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.SDS of cas: 4074-88-8

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Single microcrystals of organoplatinum(II) complexes with high charge-carrier mobility was written by Che, Chi-Ming;Chow, Cheuk-Fai;Yuen, Mai-Yan;Roy, V. A. L.;Lu, Wei;Chen, Yong;Chui, Stephen Sin-Yin;Zhu, Nianyong. And the article was included in Chemical Science in 2011.Quality Control of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine This article mentions the following:

Hydrogen-bonding pyrazolyl and imidazolyl motifs are incorporated into organoplatinum(II) complexes and are harmonized with extended π-π and Pt^II···Pt^II interactions to align the planar cations into a quasi-1-D columnar structure or a quasi-2D framework. A field-effect electron mobility up to 20 cm²V^-1s^-1 was recorded with a single-microcrystal transistor. Crystalline samples of one of the organoplatinum(II) complexes show intriguing thermoluminescent and vapor luminescent properties. In the experiment, the researchers used many compounds, for example, 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9Quality Control of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine).

2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Quality Control of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

WSDTNBI: a novel network-based inference method for virtual screening was written by Wu, Zengrui;Ma, Hui;Liu, Zehui;Zheng, Lulu;Yu, Zhuohang;Cao, Shuying;Fang, Wenqing;Wu, Lili;Li, Weihua;Liu, Guixia;Huang, Jin;Tang, Yun. And the article was included in Chemical Science in 2022.Computed Properties of C14H12O4 This article mentions the following:

In recent years, the rapid development of network-based methods for the prediction of drug-target interactions (DTIs) provides an opportunity for the emergence of a new type of virtual screening (VS), namely, network-based VS. Herein, we reported a novel network-based inference method named wSDTNBI. Compared with previous network-based methods that use unweighted DTI networks, wSDTNBI uses weighted DTI networks whose edge weights are correlated with binding affinities. A two-pronged approach based on weighted DTI and drug-substructure association networks was employed to calculate prediction scores. To show the practical value of wSDTNBI, we performed network-based VS on retinoid-related orphan receptor γt (RORγt), and purchased 72 compounds for exptl. validation. Seven of the purchased compounds were confirmed to be novel RORγt inverse agonists by in vitro experiments, including ursonic acid and oleanonic acid with IC50 values of 10 nM and 0.28μM, resp. Moreover, the direct contact between ursonic acid and RORγt was confirmed using the X-ray crystal structure, and in vivo experiments demonstrated that ursonic acid and oleanonic acid have therapeutic effects on multiple sclerosis. These results indicate that wSDTNBI might be a powerful tool for network-based VS in drug discovery. In the experiment, the researchers used many compounds, for example, (E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6Computed Properties of C14H12O4).

(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6) belongs to alcohols. The oxygen atom of the strongly polarized O―H bond of an alcohol pulls electron density away from the hydrogen atom. This polarized hydrogen, which bears a partial positive charge, can form a hydrogen bond with a pair of nonbonding electrons on another oxygen atom. Alcohols may be oxidized to give ketones, aldehydes, and carboxylic acids. These functional groups are useful for further reactions. Oxidation of organic compounds generally increases the number of bonds from carbon to oxygen (or another electronegative element, such as a halogen), and it may decrease the number of bonds to hydrogen.Computed Properties of C14H12O4

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Combined treatment of ginsenoside Rg2 and piceatannol mixture reduces the apoptosis and DNA damage induced by UVB in HaCaT cells was written by Jeong, Seula;Chung, Yuheon;Park, Sojin;Lee, Sumin;Choi, Nayoung;Park, Jong Kun. And the article was included in Molecular & Cellular Toxicology.Category: alcohols-buliding-blocks This article mentions the following:

UV B (UVB), a major cause of skin photoaging, leads to DNA damage directly and indirectly in skin cells. DNA damage can contribute to aging by increasing apoptosis, cellular senescence and cell dysfunction. To prevent photoaging and rejuvenate photoaged skin, combinations of active compounds from natural products are used for medicine and cosmetic ingredients. In this study, we investigated the synergistic efects of Rg2 and piceatannol (PIC) mixture (RP) on protecting skin against UVB-induced DNA damage in HaCaT cells. Cells treated with RP for 24 h post UVB exposure increased the cell viability in a concentration-dependent manner compared to non-treated control. In DPPH and DCF-DA assay, RP showed similar free radical scavenging activity to that of single-treatment PIC. RP more decreased the levels of CPD, DDR proteins including p53, p-p53 and p21 and apoptosisrelated proteins, such as Bax, Bim, and cleaved caspase-7 than that of single-treatment PIC or Rg2. Also, RP decreased more the mRNA level of MMP-1, -3 and -9 than that of single-treatment PIC or Rg2. It is inferred that Rg2 promotes DNA repair by regulating genes related with DDR and PIC promotes DNA repair by efectively scavenging UVB-induced ROS through high antioxidant activity. Enhanced DNA repair by RP leads to protecting skin from UVB-induced skin photoaging. In the experiment, the researchers used many compounds, for example, (E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6Category: alcohols-buliding-blocks).

(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6) belongs to alcohols. Alkyl halides are often synthesized from alcohols, in effect substituting a halogen atom for the hydroxyl group. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

One-Metal/Two-Ligand for Dual Activation Tandem Catalysis: Photoinduced Cu-Catalyzed Anti-hydroboration of Alkynes was written by Corpas, Javier;Gomez-Mendoza, Miguel;Ramirez-Cardenas, Jonathan;de la Pena O’Shea, Victor A.;Mauleon, Pablo;Gomez Arrayas, Ramon;Carretero, Juan C.. And the article was included in Journal of the American Chemical Society in 2022.Computed Properties of C16H20B2N2O2 This article mentions the following:

A dual catalyst system based on ligand exchange of two diphosphine ligands possessing different properties in a copper complex has been devised to merge metal- and photocatalytic activation modes. This strategy has been applied to the formal anti-hydroboration of activated internal alkynes via a tandem sequence in which Cu/Xantphos catalyzes the B₂pin₂-syn-hydroboration of the alkyne whereas Cu/BINAP serves as a photocatalyst for visible light-mediated isomerization of the resulting alkenyl boronic ester. Photochem. studies by means of UV-vis absorption, steady-state and time-resolved fluorescence, and transient absorption spectroscopy have allowed characterizing the photoactive Cu/BINAP species in the isomerization reaction and its interaction with the intermediate syn-alkenyl boronic ester through energy transfer from the triplet excited state of the copper catalyst. In addition, mechanistic studies shed light into catalyst speciation and the interplay between the two catalytic cycles as critical success factors. In the experiment, the researchers used many compounds, for example, 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine (cas: 1214264-88-6Computed Properties of C16H20B2N2O2).

2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine (cas: 1214264-88-6) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Computed Properties of C16H20B2N2O2

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Three Australian Lepidosperma Labill. Species as sources of prenylated and oxyprenylated derivatives of piceatannol, resveratrol and pinosylvin: Melatoninergic binding and inhibition of quinone reductase 2 was written by Hamid, Kaiser;Tran, Van H.;Duke, Rujee K.;Duke, Colin C.. And the article was included in Phytochemistry (Elsevier) in 2022.SDS of cas: 10083-24-6 This article mentions the following:

Prenylated and hydroxyprenylated piceatannol, resveratrol and pinosylvin derivatives were isolated from resin produced by three Australian Lepidosperma Labill. Species (Cyperaceae). From L. congestum R.Br. one known compound, 3,5-bis-prenyl-E-resveratrol, and five undescribed compounds were isolated, 3-O-prenyl-5-prenyl-E-piceatannol, 5,6-bis-prenyl-E-piceatannol, 5-prenyl-E-piceatannol, 3,5-bis(3-hydroxy-3-methylbutyl)-E-resveratrol and 3,5-bis-E-hydroxyprenyl-E-resveratrol. From L. gunnii Boeckeler one undescribed compound was isolated, 3-E-hydroxyprenyl-5-Z-hydroxyprenyl-E-resveratrol. From L. laterale R.Br. six undescribed compounds were isolated, 3-O-prenyl-E-pinosylvin, 3-O-Z-hydroxyprenyl-E-pinosylvin, 3-Z-hydroxyprenyl-E-resveratrol, 3-O-Z-hydroxyprenyl-E-resveratrol, 3-O-Z-hydroxyprenyl-4-O-methyl-E-resveratrol, and 3-O-prenyl-3-δ,δ-dihydroxyprenyl-E-resveratrol. Compounds, including a reference compound 3-O-prenyl-3-O-methyl-E-piceatannol, were screened in an assay for melatoninergic binding to MT1 and MT2 receptors and binding to QR2/MT3 enzyme, and for inhibition of QR2/MT3 in a functional assay. Strong binding was observed for 3-O-Z-hydroxyprenyl-E-resveratrol with a Ki of 0.022 nM and the strongest inhibition of QR2/MT3 observed was for the reference compound, 3-O-prenyl-3-O-methyl-E-piceatannol, with an inhibition of 61% at 1 μM and 95% at 10 μM. The three most active binders and inhibitors of QR2/MT3 were found to have a common substructure corresponding to 3-O-prenylresveratrol. In the experiment, the researchers used many compounds, for example, (E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6SDS of cas: 10083-24-6).

(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6) belongs to alcohols. Under appropriate conditions, inorganic acids also react with alcohols to form esters. To form these esters, a wide variety of specialized reagents and conditions can be used. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.SDS of cas: 10083-24-6

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Synthesis of diethylene glycol diacrylate by esterification of acrylic acid and diethylene glycol catalyzed by ionic liquids was written by Chen, Xiaogang;Fang, Yanxiong. And the article was included in Huaxue Yanjiu Yu Yingyong in 2009.Computed Properties of C10H14O5 This article mentions the following:

A Bronsted acidic ionic liquid [Hnmp] HSO₄ was used as catalyst in the esterification of acrylic acid and diethylene glycol. The influencing factors were studied. Under the optimized condition: n(diethylene glycol):n(acrylic acid) was 1.0:2.4 (0.1 mol diethylene glycol, 0.24 mol acrylic acid), reaction time was 60 min, temperature was 115-120°, the dosage of catalyst was 2.5% of the total reactants (mol), and water-carrying agent was 30 mL of toluene, the yield of the diethylene glycol diacrylate was 98.0% in the esterification of acrylic acid and diethylene glycol. In the experiment, the researchers used many compounds, for example, Diethyleneglycoldiacrylate (cas: 4074-88-8Computed Properties of C10H14O5).

Diethyleneglycoldiacrylate (cas: 4074-88-8) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Secondary alcohols are easily oxidized without breaking carbon-carbon bonds only as far as the ketone stage. No further oxidation is seen except under very stringent conditions.Computed Properties of C10H14O5

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Measuring dietary botanical diversity as a proxy for phytochemical exposure was written by Thompson, Henry J.;Levitt, Jack O.;Mcginley, John N.;Chandler, Paulette;Guenther, Patricia M.;Huybrechts, Inge;Playdon, Mary C.. And the article was included in Nutrients in 2021.Category: alcohols-buliding-blocks This article mentions the following:

The study of natural plant mols. and their medicinal properties, pharmacognosy, provides a taxonomy for botanical families that represent diverse chem. groupings with potentially distinct functions in relation to human health. Yet, this reservoir of knowledge has not been systematically applied to elucidating the role of patterns of plant food consumption on gut microbial ecol. and function. All chem. classes of dietary phytochems. can affect the composition of the microbes that colonize the gut and their function. In turn, the gut microbiome affects the host via multiple mechanisms including gut barrier function, immune function, satiety and taste regulation and the activity of biol. signaling pathways that influence health and disease. Herein, we report the development of a botanical diversity index (BDI) to evaluate plant food consumption as a novel metric for identifying and quantifying phytochems. to which an individual is exposed. A rationale is advanced for using the BDI to investigate how plant food diversity impacts gut microbial ecol. and functionality. In the experiment, the researchers used many compounds, for example, (E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6Category: alcohols-buliding-blocks).

(E)-4-(3,5-Dihydroxystyryl)benzene-1,2-diol (cas: 10083-24-6) belongs to alcohols. 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. Grignard and organolithium reagents are powerful tools for organic synthesis, and the most common products of their reactions are alcohols.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Solid and solution state flexibility of sterically congested bis(imino)bipyridine complexes of zinc(II) and nickel(II) was written by Griffith, Gerry A.;Al-Khatib, Mohamed J.;Patel, Kalpana;Singh, Kuldip;Solan, Gregory A.. And the article was included in Dalton Transactions in 2009.Application In Synthesis of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine This article mentions the following:

Two new sterically demanding bis(imino)bipyridine ligands, 6,6′-{(2,6-i-Pr₂C₆H₃)N:CR}₂C₁₀H₆N₂ (R = H (L1), Me (L2)), were prepared in high yield by the condensation reaction of 2,6-diisopropylaniline with 6,6′-(O:CR)₂C₁₀H₆N₂ (R = H, Me). Pd(0)-mediated cross coupling of 2-(Bu₃Sn)-6-{C(Me)OCH₂CH₂O}C₅H₃N with 2-Br-6-{C(Me)OCH₂CH₂O}C₅H₃N, followed by an acid-mediated deprotection, was employed as an efficient route to the precursor 6,6′-bis(acetyl)-2,2′-bipyridine. Reaction of aldimino L1 with two equiv of MX₂ [MX₂ = ZnCl₂, NiCl₂ or (DME)NiBr₂] in n-BuOH at elevated temperature gives the five-coordinate mononuclear complexes [(L1)MX₂] (M = Zn, X = Cl 1; M = Ni, X = Cl 2a; M = Ni, X = Br 2b) as the sole products, in which one imine group is bound and the other uncoordinated (endo-exo ). In the case of diamagnetic 1, VT ¹H NMR spectroscopy reveals a fast exchange process operating between the two possible forms of the endo-exo isomer which probably proceeds via an exo-exo intermediate (ΔH ^‡_{interconversion} = 35.6 ± 1.5 kJ mol^-1, ΔG ^‡₂₉₈ = 47.4 ± 3.3 kJ mol^-1). In contrast, treatment of ketimino L2 with MCl₂ (MCl₂ = ZnCl₂ or NiCl₂) affords bimetallic [(L2)Zn₂ Cl₄] (4) and the six-coordinate monometallic species [(L2)NiCl₂] (5), resp.; in 4, L2 adopts a bis(bidentate) bonding mode (endo-endo) while in 5 it acts as tetradentate ligand (endo-endo ). Prolonged standing of 1 in chlorinated solvents results in partial hydrolysis and the formation of the 6-imino-6′-formyl-2,2′-bipyridine Zn complex, [(6-{(2,6-i-Pr₂C₆H₃)N:CMe}-6′-(CH:O)C₁₀H₆N₂)ZnCl₂ ] (3) (endo-imine, exo-formyl). Single crystal x-ray structures are reported for L1, 1, 2a, 3, 4 and 5. In the experiment, the researchers used many compounds, for example, 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9Application In Synthesis of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine).

2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine (cas: 49669-14-9) belongs to alcohols. 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. Under carefully controlled conditions, simple alcohols can undergo intermolecular dehydration to give ethers. This reaction is effective only with methanol, ethanol, and other simple primary alcohols.Application In Synthesis of 2-Bromo-6-(2-methyl-1,3-dioxolan-2-yl)pyridine

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Programmable Ether Synthesis Enabled by Oxa-Matteson Reaction was written by Xie, Qiqiang;Dong, Guangbin. And the article was included in Journal of the American Chemical Society in 2022.Category: alcohols-buliding-blocks This article mentions the following:

The Matteson-type reactions have received increasing interest in constructing complex organic mols. via iterative synthetic strategies; however, the current tactics are almost exclusively based on homologation of pure C chains. Here, the authors report the development of the oxa-Matteson reaction that enables sequential O and carbenoid insertions into diverse alkyl- and arylboronates. It offers a distinct entry to a wide range of B-substituted ethers. The utilities of this method are demonstrated in the preparation of various functional ethers, the asym. synthesis of an acetyl-CoA-carboxylase inhibitor, and the programmable construction of polyethers. In the experiment, the researchers used many compounds, for example, 2-(4-Bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 68716-49-4Category: alcohols-buliding-blocks).

2-(4-Bromophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (cas: 68716-49-4) belongs to alcohols. Alcohols are weak acids. The most acidic simple alcohols (methanol and ethanol) are about as acidic as water, and most other alcohols are somewhat less acidic. The most common reactions of alcohols can be classified as oxidation, dehydration, substitution, esterification, and reactions of alkoxides.Category: alcohols-buliding-blocks

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts