Tag: 100-200

COA of Formula: C6H10O3On June 7, 2022, Li, Xiaohu; Cai, Wei; Huang, You published an article in Advanced Synthesis & Catalysis. The article was 《One-Pot Synthesis of 2,3,6-Trisubstituted Pyridines by Phosphine-Catalyzed Annulation of γ-Vinyl Allenoates with Enamino Esters Followed by DDQ-Promoted Oxidative Aromatization》. The article mentions the following:

A one-pot strategy for constructing trisubstituted pyridine derivatives had been established via phosphine-catalyzed annulation and DDQ oxidative aromatization reactions. This protocol provides trisubstituted pyridines from γ-vinyl allenoates and enamino esters under metal-free conditions. In addition to this study using Methyl 3-oxovalerate, there are many other studies that have used Methyl 3-oxovalerate(cas: 30414-53-0COA of Formula: C6H10O3) was used in this study.

Methyl 3-oxovalerate(cas: 30414-53-0) belongs to ketone compounds. Ketone compounds have important physiological properties. They are found in several sugars and in compounds for medicinal use, including natural and synthetic steroid hormones. Molecules of the anti-inflammatory agent cortisone contain three ketone groups.COA of Formula: C6H10O3

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Name: 3-(Methoxycarbonyl)benzoic acidOn September 1, 2020 ,《Estimation of vapor pressures of liquid and solid organic and organometallic compounds at 298.15 K》 was published in Fluid Phase Equilibria. The article was written by Abraham, Michael H.; Acree, William E. Jr.. The article contains the following contents:

Equations for vapor pressure VP, as log VP, at 298.15 K for a set of 1016 liquid organic and organometallic compounds have been constructed using Abraham descriptors. The regression standard deviations of 0.28 and 0.31 log units are excellent by comparison with literature values for large data sets. Similar equations for a set of 359 solid organic and organometallic compounds were very poor, but if carboxylic acids were excluded we obtained equations for 261 compounds with standard deviations of 0.62 and 0.66 log units. For the 98 carboxylic acids taken sep. we obtained equations with standard deviations of 0.84 and 0.91 log units. Equations for the carboxylic acids were substantially different to those that excluded carboxylic acids, due, we suggest, to the particular dimeric structure of the crystalline carboxylic acids. In addition to this study using 3-(Methoxycarbonyl)benzoic acid, there are many other studies that have used 3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0Name: 3-(Methoxycarbonyl)benzoic acid) was used in this study.

3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0) belongs to esters. They are important in biology, being one of the main classes of lipids and comprising the bulk of animal fats and vegetable oils. They perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market.Name: 3-(Methoxycarbonyl)benzoic acid

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

《Volatile composition of Fu-brick tea and Pu-erh tea analyzed by comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry》 was written by Shi, Jiang; Zhu, Yin; Zhang, Yue; Lin, Zhi; Lv, Hai-Peng. Electric Literature of C8H8O3This research focused onvolatile compound Fu brick Pu erh tea GC TOFMS. The article conveys some information:

Dark tea is a special type of tea that requires microbial fermentation during the post-fermentation process, and its volatile composition is quite different from other tea kinds. The present study aimed at charactering the volatile composition of two typical Chinese dark teas (Fu-brick tea and Pu-erh tea). Volatile compounds from both teas were extracted and analyzed using simultaneous distillation extraction (SDE) combined with two-dimensional gas chromatog.-time-of-flight-mass spectrometry (GC × GC-TOFMS). A total of 373 and 408 major aromatic components were tentatively identified in Fu-brick tea and Pu-erh tea, resp. The relative quantification results showed that ketenes (24.87%), ketones (16.86%), aldehydes (14.36%) and olefine aldehydes (9.11%) were more abundant in Fu-brick teas, while in Pu-erh teas, ketenes accounted for 17.95%, followed by aldehydes (14.51%), ally esters and ketones (11.94% and 10.78%). Multivariate anal. indicated that obvious differences existed in the levels of some aromatic compounds between the two dark teas. Benzaldehyde and benzeneacetaldehyde in Fu-brick teas were considerably lower and accounted for approx. 55% of those in Pu-erh teas; while, nonanal and 2-hexenal in Fu-brick tea were twice as high as in Pu-erh tea. The application of pre-enrichment extraction with GC × GC-TOFMS anal. gives a thorough view of the aromatic constituents of dark teas. The results came from multiple reactions, including the reaction of Methyl Salicylate(cas: 119-36-8Electric Literature of C8H8O3)

Methyl Salicylate(cas: 119-36-8) is a natural herbivore-induced plant volatile. It is a naturally occurring product in trees, legumes, exotic plants, vegetables, berries, and the primary constituent of the oil of wintergreen.Methyl Salicylate is produced from salicylic acid.Electric Literature of C8H8O3

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

In 2022,Xu, Wen-Ke; Guo, Jia-Ming; Liu, Chang-Hong; Sun, Jian-Ting; Lv, Min; Wei, Bang-Guo published an article in Organic & Biomolecular Chemistry. The title of the article was 《AgNTf2 catalyzed cycloaddition of N-acyliminium ions with alkynes for the synthesis of the 3,4-dihydro-1,3-oxazin-2-one skeleton》.Formula: C5H11NO2 The author mentioned the following in the article:

A catalyzed process for the synthesis of 4,6-substituted 3,4-dihydro-1,3-oxazin-2-one I [R = cyclopropyl, Ph, thiophen-2-yl, etc.; R1 = Ph, 4-ethynylphenyl, thiophen-3-yl, etc.] skeleton has been developed through cycloaddition of in situ generated acyliminium intermediates with alkynes R1CCH. A range of chain N,O-acetals (CH3)3COC(O)NHCH(OCH3)(R) and terminal alkynes was amenable for this mild transformation. As a result, a series of desired cycloaddition products I were obtained in moderate to good yields. The results came from multiple reactions, including the reaction of tert-Butyl carbamate(cas: 4248-19-5Formula: C5H11NO2)

tert-Butyl carbamate(cas: 4248-19-5) 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).Formula: C5H11NO2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

In 2022,Cho, Nobuo; Kikuzato, Ko; Futamura, Yushi; Shimizu, Takeshi; Hayase, Hiroki; Kamisaka, Kikuko; Takaya, Daisuke; Yuki, Hitomi; Honma, Teruki; Niikura, Mamoru; Kobayashi, Fumie; Watanabe, Nobumoto; Osada, Hiroyuki; Koyama, Hiroo published an article in Bioorganic & Medicinal Chemistry. The title of the article was 《New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety》.Recommanded Product: 4949-44-4 The author mentioned the following in the article:

The identification, structure-activity relationships (SARs) and biol. effects of new antimalarials I [R = Me, Et, cyclopropylmethyl, etc.; R1 = Me, Et, Pr, etc.; R2 = H; R3 = C(O)OMe, C(O)Me, C(O)NHMe, etc.; R4 = H, Me, morpholin-4-yl] consisting of a 2,3,4,9-tetrahydro-1H-β-carboline core, a coumarin ring and an oxyalkanoyl linker was described. A cell-based phenotypic approach was employed in this search for novel antimalarial drugs with unique modes of action. This screening campaign of the RIKEN compound library succeeded in the identification of the known tetrahydro-β-carboline derivative I [R = n-Bu, R1 = H, R2 = H, R3 = C(O)OMe, R4 = Me] as a hit compound showing significant in vitro activity. SAR studies on this chem. series led to the discovery of compound I [R = n-Bu, R1 = (R)-Me, R2 = H, R3 = (S)-C(O)OMe, R4 = Me] having a (R)-Me group on the oxyacetyl linker with potent inhibition of parasite growth (IC50 = 2.0 nM). Compound I [R = n-Bu, R1 = (R)-Me, R2 = H, R3 = (S)-C(O)OMe, R4 = Me] was also found to exhibit significant in vivo antimalarial effects in mouse models. Furthermore, mol. modeling studies on compounds I [R = n-Bu, R1 = H, (R/S)-Me, R2 = H, R3 = (S)-C(O)OMe, R4 = Me] suggested that the (R)-Me group of 4h forces the preferential adoption of a specific conformer which was considered to be an active conformer. The experimental process involved the reaction of Ethyl 3-oxopentanoate(cas: 4949-44-4Recommanded Product: 4949-44-4)

Ethyl 3-oxopentanoate(cas: 4949-44-4) belongs to ketone compounds. Ketones are highly reactive, although less so than aldehydes, to which they are closely related. Much of their chemical activity results from the nature of the carbonyl group. Ketones readily undergo a wide variety of chemical reactions.Recommanded Product: 4949-44-4

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Rawale, Dattatraya Gautam; Thakur, Kalyani; Sreekumar, Pranav; T. K., Sajeev; A., Ramesh; Adusumalli, Srinivasa Rao; Mishra, Ram Kumar; Rai, Vishal published an article in 2021. The article was titled 《Linchpins empower promiscuous electrophiles to enable site-selective modification of histidine and aspartic acid in proteins》, and you may find the article in Chemical Science.Name: N-tert-Butoxycarbonylhydroxylamine The information in the text is summarized as follows:

The conservation of chemoselectivity becomes invalid for multiple electrophilic warheads during protein bioconjugation. Consequently, it leads to unpredictable heterogeneous labeling of proteins. Here, we report that a linchpin can create a unique chem. space to enable site-selectivity for histidine and aspartic acid modifications overcoming the pre-requisite of chemoselectivity. The experimental process involved the reaction of N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3Name: N-tert-Butoxycarbonylhydroxylamine)

N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3) belongs to anime. The reaction of alkyl halides, R―X, where X is a halogen, or analogous reagents with ammonia (or amines) is useful with certain compounds. Not all alkyl halides are effective reagents; the reaction is sluggish with secondary alkyl groups and fails with tertiary ones. Its usefulness is largely confined to primary alkyl halides (those having two hydrogen atoms on the reacting site).Name: N-tert-Butoxycarbonylhydroxylamine

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

de Bruin-Hoegee, Mirjam; Kleiweg, Djarah; Noort, Daan; van Asten, Arian C. published an article in 2021. The article was titled 《Chemical attribution of fentanyl: The effect of human metabolism》, and you may find the article in Forensic Chemistry.Recommanded Product: N-tert-Butoxycarbonylhydroxylamine The information in the text is summarized as follows:

Chem. attribution typically aims to establish a link between material found at a crime scene and a person, location or other evidence. In the field of illicit drugs, chem. attribution signatures are usually impurity profiles. Extending these to metabolized samples would create new possibilities in forensic investigations. The present study explores the effect of human metabolism on the impurity profile of fentanyl, as representative of synthetic opioids. Two different methods (Gupta and Siegfried) were used to synthesize fentanyl, after which the samples were incubated with liver microsomes to mimic human metabolism The impurity profiles have been characterized with gas chromatog.-mass spectrometry (GC-MS), gas chromatog. with flame ionization detector (GC-FID), liquid chromatog. quadrupole-time of flight mass spectrometry (LC-Q-TOF-MS) and liquid chromatog. orbitrap mass spectrometry (LC-Orbitrap-MS). It was found that GC-FID and LC-Orbitrap-MS can both be used to discriminate between the Gupta and Siegfried synthesis method. This holds both for the analyses performed before and after metabolism In addition, principal component anal. (PCA) identified acetyl fentanyl as the most important marker compound Associated detection limits are in the range of concentrations expected in case work. While acetyl fentanyl is not stable during metabolism, its discriminating potential is transferred to its metabolic product acetyl norfentanyl. In addition, the stable impurities phenylacetamide and 1-phenylethylpiperidin-4-ol were found to be significant classifiers. To implement the results in a forensic framework, linear discriminant anal. (LDA) was applied and used to establish likelihood ratios. To our knowledge, the present work demonstrates for the first time the possibility of chem. attribution of drugs through the anal. of metabolic trace levels in biol. samples. In addition to this study using N-tert-Butoxycarbonylhydroxylamine, there are many other studies that have used N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3Recommanded Product: N-tert-Butoxycarbonylhydroxylamine) was used in this study.

N-tert-Butoxycarbonylhydroxylamine(cas: 36016-38-3) belongs to anime. Amines characteristically form salts with acids; a hydrogen ion, H+, adds to the nitrogen. With the strong mineral acids (e.g., H2SO4, HNO3, and HCl), the reaction is vigorous. Salt formation is instantly reversed by strong bases such as NaOH. Neutral electrophiles (compounds attracted to regions of negative charge) also react with amines; alkyl halides (R′X) and analogous alkylating agents are important examples of electrophilic reagents.Recommanded Product: N-tert-Butoxycarbonylhydroxylamine

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Elmahdy, Akram; Cao, Yachao; Hui, Xiaoying; Maibach, Howard published their research in Journal of Applied Toxicology in 2021. The article was titled 《Follicular pathway role in chemical warfare simulants percutaneous penetration》.Synthetic Route of C8H8O3 The article contains the following contents:

Chem. warfare (CW) exposure could be fatal to military and civilians through skin contamination. Our work and others focus on investigating stratum corneum reservoir with less regards to skin appendageal routes including hair follicles. Here, C-14 CW simulants (CWS) with specific activity of 0.1 mCi/mL were tested on abdominal and scalp human cadaver skin using flow-through diffusion system. Quant. anal. of simulants in skin compartments were performed using scintillation counter. Scalp permeation of dipropylene glycol monomethyl ether (DPGME), diisopropyl methylphosphonate (DIMP) and Me salicylate (MeS) exceed abdominal skin by 8%, 15%, and 6% (p value < 0.05) of applied dose, resp. DPGME and DIMP (most hydrophilic) showed earlier permeation peak time (Tmax) through scalp skin at 2 and 4 h, resp., comparing with 6 h with abdominal skin. The percentage of applied dose of DPGME and DIMP retained in human skin membrane (SC, epidermis, and viable dermis) showed no statistically significant difference between tested abdominal and scalp skin samples (p value >0.05). The percentage of applied dose of MeS in scalp showed higher partitioning in stratum corneum and viable epidermis than abdominal skin (p value <0.05). In conclusion, human scalp showed greater total skin absorption than abdominal skin. This work points to a qual. importance of high follicular d. body regions in percutaneous penetration and suggests that transfollicular pathway might have a significant role in early stage permeation of chem. warfare simulants. However, the difference noticed here between scalp and abdominal skin could be attributed to regional variability in anatomy, physiol., and barrier characteristics. In addition to this study using Methyl Salicylate, there are many other studies that have used Methyl Salicylate(cas: 119-36-8Synthetic Route of C8H8O3) was used in this study.

Methyl Salicylate(cas: 119-36-8) has been used: as a component of clarifying solution for treating Mongolian gerbil cochlea intact for immunofluorescence analysis, as a plant elicitor to test its effect on reducing the whitefly population from tomato plants.Synthetic Route of C8H8O3

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Majewski, Arkadiusz; Przychodzen, Witold published their research in Synthetic Communications in 2021. The article was titled 《Atom-economic thiophosphoroselenenylations of C-H acid esters and amides》.Computed Properties of C7H12O3 The article contains the following contents:

Three improved thiophosphoroselenenylation procedures of CH-acids, including derivatives of malonic and acetyl-, phosphono-, 4-nitrophenyl- and 3-pyridylacetic acids, have been described and compared to previously reported thiophosphoroselenylation of di-Et malonate using bis(disopropoxyphosphinothioyl)diselenide alone or with the aid of Me iodide. The use of iodine makes it possible to utilize both equivalent of the selenenylating agent. The procedures work well for the majority of nucleophiles in a pKa range between more acidic malononitrile or Meldrum acid and less acidic phenylacetates. The reaction carried out on di-Et malonate in boiling rectified ethanol yields selenoacetate, which cannot be obtained by direct phosphoroselenenylation. Crystal structure of one of the selenomalonamides confirms the stabilization effects of both carbonyl oxygens on selenium atom. The P-Se bond splitting, using TBAF in 3-M excess in the presence of alkylating agent yields the resp. C,Se-dialkyl derivatives In the experiment, the researchers used Ethyl 2-methyl-3-oxobutanoate(cas: 609-14-3Computed Properties of C7H12O3)

Ethyl 2-methyl-3-oxobutanoate(cas: 609-14-3) belongs to ketone compounds. Ketones are highly reactive, although less so than aldehydes, to which they are closely related. Much of their chemical activity results from the nature of the carbonyl group. Ketones readily undergo a wide variety of chemical reactions.Computed Properties of C7H12O3

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics

Peng, Youyi; Zhang, Qiang; Welsh, William J. published their research in Journal of Medicinal Chemistry in 2021. The article was titled 《Novel Sigma 1 Receptor Antagonists as Potential Therapeutics for Pain Management》.Recommanded Product: Ethyl 2-amino-2-thioxoacetate The article contains the following contents:

The sigma 1 receptor (S1R) is a mol. chaperone protein located in the endoplasmic reticulum and plasma membranes and has been shown to play important roles in various pathol. disorders including pain and, as recently discovered, COVID-19. Employing structure- and QSAR-based drug design strategies, we rationally designed, synthesized, and biol. evaluated a series of novel triazole-based S1R antagonists. In particular, aryl(pyrrolidinylmethyl)triazole I exhibited potent binding affinity for S1R, high selectivity over S2R and 87 other human targets, acceptable in vitro metabolic stability, slow clearance in liver microsomes, and excellent blood-brain barrier permeability in rats. Further in vivo studies in rats showed that I exhibited negligible acute toxicity in the rotarod test and statistically significant analgesic effects in the formalin test for acute inflammatory pain and paclitaxel-induced neuropathic pain models during cancer chemotherapy. These encouraging results promote further development of our triazole-based S1R antagonists as novel treatments for pain of different etiologies. In the experiment, the researchers used many compounds, for example, Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1Recommanded Product: Ethyl 2-amino-2-thioxoacetate)

Ethyl 2-amino-2-thioxoacetate(cas: 16982-21-1) belongs to anime. Primary amines having a tertiary alkyl group (R3CNH2) are difficult to prepare with most methods but are made industrially by the Ritter reaction. In this method a tertiary alcohol reacts with hydrogen cyanide (HCN) in the presence of a concentrated strong acid; a formamide, RNH―CHO, is formed first, which then undergoes hydrolysis.Recommanded Product: Ethyl 2-amino-2-thioxoacetate

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics