Tag: 100-200

In 2015,Firth, Nicholas C.; Atrash, Butrus; Brown, Nathan; Blagg, Julian published 《MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation》.Journal of Chemical Information and Modeling published the findings.Computed Properties of C3H8ClNO The information in the text is summarized as follows:

We describe the development and application of an integrated, multiobjective optimization workflow (MOARF) for directed medicinal chem. design. This workflow couples a rule-based mol. fragmentation scheme (SynDiR) with a pharmacophore fingerprint-based fragment replacement algorithm (RATS) to broaden the scope of reconnection options considered in the generation of potential solution structures. Solutions are ranked by a multiobjective scoring algorithm comprising ligand-based (shape similarity) biochem. activity predictions as well as physicochem. property calculations Application of this iterative workflow to optimization of the CDK2 inhibitor Seliciclib (CYC202, R-roscovitine) generated solution mols. in desired physicochem. property space. Synthesis and exptl. evaluation of optimal solution mols. demonstrates CDK2 biochem. activity and improved human metabolic stability. The experimental part of the paper was very detailed, including the reaction process of Azetidin-3-ol hydrochloride(cas: 18621-18-6Computed Properties of C3H8ClNO)

Azetidin-3-ol hydrochloride(cas:18621-18-6) is one of azetidine.Azetidines (azacyclobutanes) constitute a well-known class of heterocyclic compounds. Azetidine scaffold has been discovered in several natural products.Computed Properties of C3H8ClNO Several pharmacologically important synthetic compounds also contain azetidine ring. Because of inherent ring strain, the synthesis of azetidines is a challenging endeavor.

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The author of 《Antioxidants and stabilizers. VI. Chromatographic behavior of compounds of the pyrocatechol type》 were Pospisil, J.; Taimr, L.. And the article was published in Collection of Czechoslovak Chemical Communications in 1965. Quality Control of 4-Butylbenzene-1,2-diol The author mentioned the following in the article:

cf. CA 63, 6902c. The Rf values of 71 alkyl-, acyl-, aldehyde-, and halogen substituted derivatives were determined in HCONH2-iso-Pr2O (A), HCONH2-CHCl3 (B), HCONH2-heptane-C6H6 (1:1) (C), HCONH2-heptane (D), HCONMe2-heptane (E), and paraffin oil-80% MeOH (F) on Whatman Number 1 paper impregnated, resp., with 20% solution of HCONH2 in MeOH, 40% solution of HCONH2 in C6H6, 10% solution of paraffin oil in hexane, and 5 g. H3BO3 in 20 ml. HCONH2 and 80 ml. Me2CO. A freshly prepared mixture of 15% FeCl3 and 1% K3Fe(CN)6 (1:1) was the detection agent. Relations between the chem. structure and chromatographic behavior are discussed. The results came from multiple reactions, including the reaction of 4-Butylbenzene-1,2-diol(cas: 2525-05-5Quality Control of 4-Butylbenzene-1,2-diol)

4-Butylbenzene-1,2-diol(cas: 2525-05-5) belongs to organoboron compounds. Organoboron compounds are versatile intermediates and as such are some of the most important classes of reagents in modern organic chemistry.Quality Control of 4-Butylbenzene-1,2-diol Organoboron compounds are less toxic than organostannane reagents, and unlike alkynylzinc and magnesium, many organoboron compounds possess remarkable oxidative and thermal stabilities.

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Application In Synthesis of 3-(4-Pyridyl)-2-propyn-1-olOn March 7, 2004, Kim, Nakjoon; Kim, Ki Seong; Gupta, Aruna Kumar; Oh, Chang Ho published an article in Chemical Communications (Cambridge, United Kingdom). The article was 《On the regioselectivity of Pd-catalyzed additions of organoboronic acids to unsymmetrical alkynes》. The article mentions the following:

The Pd-catalyzed addition of organoboronic acids to unsym. alkynes gave a regioisomeric mixture of trisubstituted olefins, whose ratios were controlled by the electronic as well as steric effects of the alkyne substrates. In the experimental materials used by the author, we found 3-(4-Pyridyl)-2-propyn-1-ol(cas: 93524-95-9Application In Synthesis of 3-(4-Pyridyl)-2-propyn-1-ol)

3-(4-Pyridyl)-2-propyn-1-ol(cas: 93524-95-9) belongs to pyridine. Pyridine, its benzo and pyridine-based compounds play diverse roles in organic chemistry. As ligands, solvents, and catalysts they facilitate reactions; thus descriptions of these new ligands and their applications abound each year.Application In Synthesis of 3-(4-Pyridyl)-2-propyn-1-ol

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Recommanded Product: 3-PyridinemethanolIn 2021 ,《Synthesis of TEMPO radical decorated hollow porous aromatic frameworks for selective oxidation of alcohols》 was published in Chemical Communications (Cambridge, United Kingdom). The article was written by Shen, Yan-Ming; Xue, Yun; Yan, Mi; Mao, Hui-Ling; Cheng, Hu; Chen, Zhuo; Sui, Zhi-Wei; Zhu, Shao-Bin; Yu, Xiu-Jun; Zhuang, Jin-Liang. The article contains the following contents:

A bottom-up approach was developed to prepare TEMPO radical decorated hollow aromatic frameworks (HPAF-TEMPO) by using TEMPO radical functionalized monomers and SiO2 nanospheres as templates. The accessible inner layer, high d. of TEMPO sites, and hybrid micro-/mesopores of the HPAF-TEMPO enable the aerobic oxidation of a broad range of alcs. with high efficiency and excellent selectivity. The experimental process involved the reaction of 3-Pyridinemethanol(cas: 100-55-0Recommanded Product: 3-Pyridinemethanol)

3-Pyridinemethanol(cas: 100-55-0) belongs to pyridine. Pyridines, quinolines, and isoquinolines have found a function in almost all aspects of organic chemistry. Pyridine has found use as a solvent, base, ligand, functional group, and molecular scaffold. As structural elements, these moieties are potent electron-deficient groups, metal-directing functionalities, fluorophores, and medicinally important pharmacophores. Recommanded Product: 3-Pyridinemethanol

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Formula: C3H7BrOIn 2020 ,《Red light-triggered photoreduction on a nucleic acid template》 appeared in Chemical Communications (Cambridge, United Kingdom). The author of the article were Dutta, Subrata; Ruehle, Jennifer; Schikora, Margot; Deussner-Helfmann, Nina; Heilemann, Mike; Zatsepin, Timofei; Duchstein, Patrick; Zahn, Dirk; Knoer, Guenther; Mokhir, Andriy. The article conveys some information:

Conjugate Sn(IV)(pyropheophorbide a)dichloride-(peptide nucleic acid) catalyzes reduction of azobenzene derivatives in the presence of complementary nucleic acid (NA) upon irridiation with red light (660 nm). This is the first red light-induced NA-templated photoreduction It is highly sensitive to single mismatches in the NA-template and can detect down to 5 nM NAs. The experimental part of the paper was very detailed, including the reaction process of 3-Bromopropan-1-ol(cas: 627-18-9Formula: C3H7BrO)

3-Bromopropan-1-ol(cas: 627-18-9) is used in the synthesis of fluorescent halide-sensitive quinolinium dyes, chiral, quaternary prolines through cyclization of quaternary amino acids and molten salt-polymers. It is utilized for the study of micellar media and in microemulsions based on cationic or a nonionic surfactant by reacting with phenols.Formula: C3H7BrO

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In 2022,Li, Xipeng; Zeng, Qin; Zhang, Ruijing; Li, Jiajun; Xing, Da; Zhang, Tao published an article in Chemical Engineering Journal (Amsterdam, Netherlands). The title of the article was 《Mitochondria-specific gadolinium (III) porphyrinate as efficient ROS generator for MRI visualization and sonodynamic-immunotherapy of deep localized tumors》.Related Products of 26153-38-8 The author mentioned the following in the article:

Conventional sonodynamic therapy (SDT) is still limited in conquering localized tumors owing to its low reactive oxygen species (ROS)-based therapeutic effect and undesirably inhibiting effect of immunosuppressive tumor microenvironment (ITM). In this study, we reasonably designed a new sonosensitizer, gadolinium (III) porphyrinate (GdPorP), which could efficiently produce ROS upon ultrasound irradiation and specifically accumulate in mitochondria. The GdPorP-based mitochondria-specific sonodamage could induce high-efficiency cell apoptosis and cascade to producing large-scale immunogenic cell death. After GdPorP systematically delivered together with the indoleamine 2,3-dioxygenase (IDO) inhibitor by a pH-sensitive nanomedicine, the localized liver tumor was specifically mapped by the “”switching-on”” MRI. And the nanomedicine could not only efficiently suppress the progression of primary liver tumors but also simultaneously boost the systematic antitumor immune effect via the inhibition of ITM. The GdPorP-approved sonodynamic-immunotherapy (SDIT) has thereby been established as a new paradigm for upgrading the efficacy of cancer SDT. In the experiment, the researchers used 3,5-Dihydroxybenzaldehyde(cas: 26153-38-8Related Products of 26153-38-8)

3,5-Dihydroxybenzaldehyde(cas: 26153-38-8) is a building block. It has been used in the synthesis of 2,4-dimethylbenzoylhydrazones with antileishmanial and antioxidant activities.Related Products of 26153-38-8

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In 2022,Chen, Kerui; Han, Wenjian; Hu, Xin; Liu, Yihuan; Hu, Yujing; Zhao, Shuangfei; Zhu, Ning; Fang, Zheng; Guo, Kai published an article in Chemical Engineering Journal (Amsterdam, Netherlands). The title of the article was 《Microreactor-based chemo-enzymatic ROP-ROMP platform for continuous flow synthesis of bottlebrush polymers》.Product Details of 4048-33-3 The author mentioned the following in the article:

Microreactor-based enzymic ring-opening polymerization (ROP) and metal-catalytic ring-opening metathesis polymerization (ROMP) cascade reaction platform was developed for graft through synthesis of bottlebrush polymers. Single and integrated microreactor system were assembled for the evaluation of ROP, ROMP, and ROP-ROMP, resp. By applying a continuous flow chemo-enzymic ROP-ROMP strategy, a series of well-defined poly(norbornene)-graft-poly(ε-caprolactone) (PNB-g-PCL) bottlebrush polymers were successfully prepared with fast kinetics, exemption of macromonomer isolation and purification, the absence of macromonomer residue in the product, controlled mol. weight and narrow distribution. This work would provide inspiration for the chemo-enzymic synthesis, microflow chem., and bottlebrush polymers. In the part of experimental materials, we found many familiar compounds, such as 6-Aminohexan-1-ol(cas: 4048-33-3Product Details of 4048-33-3)

6-Aminohexan-1-ol(cas: 4048-33-3) may be used along with glutaric acid to generate poly(ester amide)s with excellent film- and fiber forming properties. It can undergo cyclization over copper supported on γ-alumina and magnesia to form hexahydro-1H-azepine.Product Details of 4048-33-3

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Mondal, Avijit; Sharma, Rahul; Pal, Debjyoti; Srimani, Dipankar published an article in 2021. The article was titled 《Manganese catalyzed switchable C-alkylation/alkenylation of fluorenes and indene with alcohols》, and you may find the article in Chemical Communications (Cambridge, United Kingdom).Recommanded Product: 873-75-6 The information in the text is summarized as follows:

The usage of earth-abundant, nontoxic transition metals in place of rare noble metals was a central goal in catalysis. This would be especially interesting when the reactivity and selectivity patterns could be tuned. Herein, the first Mn-catalyzed selective C-alkylation and olefination of fluorene, and indene with alcs. to gave the ((fluorenyl)methyl)(aryl/alkyl) I [R1 = H, Me; R2 = n-Bu, Ph, 2-pyridyl, etc.] ((fluorenylidene)methyl)aryls II [R3 = Ph, 2-pyridyl, 4-MeC6H4, etc.] ((indenylidene)methyl)aryls III [R4 = 2-pyridyl, 3-MeOC6H4, etc.] was introduced. Various substrates including benzylic, heteroaromatic, and aliphatic primary and secondary alcs. were employed as alkylating agents. Mechanistic investigations and a kinetic study underpin the involvement of the olefinated intermediate to furnished the alkylated product. The experimental part of the paper was very detailed, including the reaction process of (4-Bromophenyl)methanol(cas: 873-75-6Recommanded Product: 873-75-6)

(4-Bromophenyl)methanol(cas: 873-75-6) undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls.Recommanded Product: 873-75-6 It undergoes oxidation reaction in the presence of polyvinylpolypyrrolidone-supported hydrogen peroxide, silica sulfuric acid and ammonium bromide to yield 4-bromobenzaldehyde.

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Xie, Yi-Wen; Zhao, Zhen-Ni; Lin, Zi-Wei; Wang, Yu-Hao; Liu, Ya-Qun; Huang, Yi-Yong published their research in Chemical Communications (Cambridge, United Kingdom) in 2021. The article was titled 《Asymmetric Petasis reaction for the synthesis of chiral α- and β-butadienyl amines》.Name: (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol The article contains the following contents:

The Petasis reaction using (1S,2R)-1-amino-2-indanol as the substrate and an activator to construct α- and β-butadienyl amines in optically pure forms was realized; these are otherwise difficult to prepare The reactions feature a metal-free nature, broad substrate scope, complete regioselectivities (γ-selectivity of pinacol homoallenyl- and isoprenylboronates), and high to excellent chirality induction (up to >20:1 dr). The favored nucleophilic addition across the Si-face of the imine intermediate was explained using DFT calculations of the six-membered chair-like transition state. In addition to this study using (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol, there are many other studies that have used (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol(cas: 126456-43-7Name: (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol) was used in this study.

(1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol(cas: 126456-43-7) belongs to anime. In organic chemistry, amines are compounds and functional groups that contain a basic nitrogen atom with a lone pair. Amines are formally derivatives of ammonia (NH3), wherein one or more hydrogen atoms have been replaced by a substituent such as an alkyl or aryl group (these may respectively be called alkylamines and arylamines; amines in which both types of substituent are attached to one nitrogen atom may be called alkylarylamines).Name: (1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol

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《The Cascade C-H functionalization with sequential hydroxylation and oxidation through heterogeneous BINAP-copper on hydrotalcite》 was written by Zhang, Qiaohong; Wang, Huibin; Hu, Wenkang; Xu, Xiaqing; Xu, Zhaojun; Chen, Chen; Wang, Dawei. Application of 89466-08-0 And the article was included in Journal of Chemical Technology and Biotechnology in 2020. The article conveys some information:

A cascade C-H hydroxylation and further oxidation process, 2-sulfanylphenols 6-OH-R1C6H3S(R2 C6H4) (R1 = H, 2-Br, 3-Br, 4-CF3, etc.; R2 = H, 2-OMe, 3-OMe, 4-F, etc.) and arylthioquinones I (R3 = H, 2,6-Cl2, 3-Br, 4-tBu, etc.) use the heterogeneous catalyst [Cu(binap)I]2@HT. The catalytic system was tolerant to various substituents including alkyl, alkoxy, ester, halogen or trifluoromethyl on the Ph ring of the thiophenols R1C6H4SH/3-R4OC6H4SH (R4 = H, Me) or arylboronic acids R5B(OH)2 (R5 = Ph, 4-ethoxyphenyl, 2,6-dichlorophenyl, etc.). In addition to electron-donating groups, the products with strong electron-withdrawing groups, such as Me formylate and trifluoromethyl also were achieved with good yields at 90°C for 12h (68% and 66%, resp.). Repeated experiment results showed that the catalyst could be reused at least five times without obvious decrease in catalytic activity. In the experimental materials used by the author, we found 2-Hydroxyphenylboronic acid(cas: 89466-08-0Application of 89466-08-0)

2-Hydroxyphenylboronic acid(cas: 89466-08-0) belongs to acyl phenylboronic acid. Phenylboronic acid (PBA) has been used to extract β-blockers (a class of aminoalcohol-containing drugs) from aqueous solution, rat, and human plasma. Application of 89466-08-0

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