Month: October 2022

In 2016,Xiang, Jinbao; Zhu, Tong; Dang, Qun; Bai, Xu published 《Electronic Effects on the cis/trans Selectivity in Formation of Isoxazolidine-Fused Eight-Membered Ring via an Intramolecular Nitrone-Alkene Cycloaddition》.Chemistry of Heterocyclic Compounds (New York, NY, United States) published the findings.Synthetic Route of C8H6FNO4 The information in the text is summarized as follows:

An intramol. nitrone-alkene cycloaddition involving in situ generated nitrones demonstrated reaction profiles different from those previously reported for pyrimidine system. Tuning the electron d. of the benzene ring had a significant effect on cis/trans selectivity. These reactions were useful for the synthesis of novel tricyclic hexahydrobenzo[b]isoxazolo[3,4-f][1,4]diazocin-4(1H)-ones and hexahydroisoxazolo[3,4-f]pyrido[3,2-b][1,4]diazocin-4(1H)-one under mild reaction conditions in good yields. After reading the article, we found that the author used Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9Synthetic Route of C8H6FNO4)

Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9) belongs to methyl benzoate. Methyl benzoate reacts at both the ring and the ester, depending on the substrate. Electrophiles attack the ring, illustrated by acid-catalysed nitration with nitric acid to give methyl 3-nitrobenzoate.Synthetic Route of C8H6FNO4

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

An, Xiaoying; Gao, Lei; Wang, Mingliang; Wu, Haitao; Wang, Lanzhi published an article in 2021. The article was titled 《One-pot synthesis of 1,5-benzodiazepine-2,3-dicarboxylates via three-component domino reactions in the presence of γ-Fe2O3@SiO2/Ce(OTf)3》, and you may find the article in Chemistry of Heterocyclic Compounds (New York, NY, United States).Product Details of 4949-44-4 The information in the text is summarized as follows:

Novel, efficient and environmentally friendly approaches was developed for the synthesis of 1,5-benzodiazepine-2,3-dicarboxylates I [R1 = H, Me, Cl, Br; R2 = Me, Et, Ph; R3 = Me, Et, Pr] and II by one-pot three-component domino reactions in the presence of a catalytic amount of γ-Fe2O3@SiO2/Ce(OTf)3 in EtOH at ambient temperature A total of synthesized 2,5-dihydro-1H-1,5-benzodiazepine-2,3-dicarboxylates I and 2-methyl-2,3-dihydro-1H-1,5-benzodiazepine-2,3-dicarboxylates II with enamine or imine structure of the heterocycle, resp., were obtained in good yields by reacting substituted 1,2-phenylenediamine, β-carbonyl esters and Et glyoxylate or Et pyruvate. One-pot reactions were successfully realized to form one new cycle and four new bonds (one C-C, two C-N, one C=C or two C-C, one C-N, one C=N). The salient features of this reaction included short reaction time, mild reaction conditions, moderate to excellent yields, recyclability of the catalyst, and wide substrate scope.Ethyl 3-oxopentanoate(cas: 4949-44-4Product Details of 4949-44-4) was used in this study.

Ethyl 3-oxopentanoate(cas: 4949-44-4) belongs to ketone compounds. They are most widely used as solvents, especially in industries manufacturing explosives, lacquers, paints, and textiles. Ketones are also used in tanning, as preservatives, and in hydraulic fluids.Product Details of 4949-44-4

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

Category: esters-buliding-blocksIn 2021 ,《Identification of Novel Simulants for Toxic Industrial Chemicals and Chemical Warfare Agents for Human Decontamination Studies: A Systematic Review and Categorisation of Physicochemical Characteristics》 appeared in International Journal of Environmental Research and Public Health. The author of the article were James, Thomas; Collins, Samuel; Marczylo, Tim. The article conveys some information:

A review. Chem. simulants have long been used in human trials of mass decontamination to determine the efficacy of decontamination interventions against more toxic agents. Until now, reliance has mostly been on individual chems. as surrogates to specific agents (e.g., Me salicylate for sulfur mustard). A literature review was conducted to identify chems. that had been previously tested on human volunteers and that represent diverse physicochem. characteristics in order to create a repository for chem. simulants. Of the 171 unique chems. identified, 78 were discounted for the risk they could pose to human volunteers, 39 were deemed suitable for use, and a further 54 were considered to be possible simulants but would require further research. Suitable simulants included both solid and liquid chems. spanning a wide range of physicochem. properties including mol. weight, octanol/water partition coefficient, vapor pressure, and solubility This review identifies an array of potential simulants suitable for use in human volunteer decontamination studies and is of relevance to future studies on systemic absorption and surface decontamination. After reading the article, we found that the author used Methyl Salicylate(cas: 119-36-8Category: esters-buliding-blocks)

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.Category: esters-buliding-blocks

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

Related Products of 1877-71-0On November 30, 2021 ,《Aziridine-2-carboxylic acid derivatives and its open-ring isomers as a novel PDIA1 inhibitors》 appeared in Chemistry of Heterocyclic Compounds (New York, NY, United States). The author of the article were Leite, Irena; Andrianov, Victor; Zelencova-Gopejenko, Diana; Loza, Einars; Kazhoka-Lapsa, Iveta; Domracheva, Ilona; Stoyak, Marta; Chlopicki, Stefan; Kalvins, Ivars. The article conveys some information:

Acyl derivatives of aziridine-2-carboxylic acid have been synthesized and tested as PDIA1 inhibitors. Calculations of charge value and distribution in aziridine ring system and some alkylating agents were performed. For the first time was found that acyl derivatives of aziridine-2-carboxylic acid are weak to moderately active PDIA1 inhibitors. In addition to this study using 3-(Methoxycarbonyl)benzoic acid, there are many other studies that have used 3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0Related Products of 1877-71-0) was used in this study.

3-(Methoxycarbonyl)benzoic acid(cas: 1877-71-0) belongs to esters. Esters are more polar than ethers but less polar than alcohols. They participate in hydrogen bonds as hydrogen-bond acceptors, but cannot act as hydrogen-bond donors, unlike their parent alcohols. Related Products of 1877-71-0

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

The author of 《Infrared and ultraviolet spectra of pyrrolecarboxylic acid esters》 were Scrocco, Marisa; Nicolaus, Rodolfo. And the article was published in Atti accad. nazl. Lincei. Rend., Classe sci. fiz., mat. e nat. in 1957. Application of 2818-08-8 The author mentioned the following in the article:

Infrared and ultraviolet spectra of Me 2-pyrrolecarboxylate (I), Me 1-pyrrolecarboxylate (II), di-Et 2,3-pyrroledicarboxylate (III), di-Me 1,4-pyrroledicarboxylate (IV), di-Me 1,2-pyrroledicarboxylate (V), di-Me 1,3-pyrroledicarboxylate (VI), tri-Et 1,2,3-pyrroletricarboxylate (VII), and tri-Me 1,2,4-pyrroletricarboxylate (VIII) were examined to determine conjugation effects and relation to pKa for the NH group. Δν in the infrared for bound and free NH bands in cm.-1 was I 170, II 146, IV 170, V 140, VI 162, VII 170. Ultraviolet maximum were I 247, II 267, III 250, IV 277, V 246, 282, VI 267, VII 267, VIII 275 mμ. It was shown that substitution in α-position has greater conjugation effects than in β, that the spectra are affected by intramol. chelation with α-substituents, and that the spectra and the effects on the NH band can be explained on the basis of resonance contributions and relative inductive effects. In addition to this study using Dimethyl 1H-pyrrole-2,3-dicarboxylate, there are many other studies that have used Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8Application of 2818-08-8) was used in this study.

Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8) belongs to pyrroles. Pyrroles are components of more complex macrocycles, including the porphyrinogens and products derived therefrom, including porphyrins of heme, the chlorins, bacteriochlorins, and chlorophylls. Porphobilinogen, a trisubstituted pyrrole, is the biosynthetic precursor to many natural products such as heme.Application of 2818-08-8

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

Venugopala, Katharigatta N.; Chandrashekharappa, Sandeep; Deb, Pran Kishore; Tratrat, Christophe; Pillay, Melendhran; Chopra, Deepak; Al-Shar’i, Nizar A.; Hourani, Wafa; Dahabiyeh, Lina A.; Borah, Pobitra; Nagdeve, Rahul D.; Nayak, Susanta K.; Padmashali, Basavaraj; Morsy, Mohamed A.; Aldhubiab, Bandar E.; Attimarad, Mahesh; Nair, Anroop B.; Sreeharsha, Nagaraja; Haroun, Michelyne; Shashikanth, Sheena; Mohanlall, Viresh; Mailavaram, Raghuprasad published an article in 2021. The article was titled 《Anti-tubercular activity and molecular docking studies of indolizine derivatives targeting mycobacterial InhA enzyme》, and you may find the article in Journal of Enzyme Inhibition and Medicinal Chemistry.Safety of Ethyl propiolate The information in the text is summarized as follows:

A series of 1,2,3-trisubstituted indolizines (, and ) were screened for in vitro whole-cell anti-tubercular activity against the susceptible H37Rv and multidrug-resistant (MDR) Mycobacterium tuberculosis (MTB) strains. Compounds , , and were active against the H37Rv-MTB strain with min. inhibitory concentration (MIC) ranging from 4 to 32μg/mL, whereas the indolizines with Et ester group at the 4-position of the benzoyl ring also exhibited anti-MDR-MTB activity (MIC = 16-64μg/mL). In silico docking study revealed the enoyl-acyl carrier protein reductase (InhA) and anthranilate phosphoribosyltransferase as potential mol. targets for the indolizines. The X-ray diffraction anal. of the compound was also carried out. Further, a safety study (in silico and in vitro) demonstrated no toxicity for these compounds Thus, the indolizines warrant further development and may represent a novel promising class of InhA inhibitors and multi-targeting agents to combat drug-sensitive and drug-resistant MTB strains. In the experiment, the researchers used many compounds, for example, Ethyl propiolate(cas: 623-47-2Safety of Ethyl propiolate)

Ethyl propiolate(cas: 623-47-2) is a clear colorless to pale yellow liquid that is soluble in ethanol, ether and chloroform. It an important organic chemical raw material and pharmaceutical intermediate. Ethyl propargylate is obtained by oxidation of propargyl alcohol to propargylic acid followed by esterification.Safety of Ethyl propiolate

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

Wang, Lan; Zhang, Yuhuan; Han, Ying; Zhang, Qi; Wen, Zhenfu; Li, Hongjuan; Sun, Shiguo; Chen, Xin; Xu, Yongqian published an article in 2021. The article was titled 《Nanoscale photosensitizer with tumor-selective turn-on fluorescence and activatable photodynamic therapy treatment for COX-2 overexpressed cancer cells》, and you may find the article in Journal of Materials Chemistry B: Materials for Biology and Medicine.SDS of cas: 51857-17-1 The information in the text is summarized as follows:

Effective targeting and in situ imaging-guided treatment are particularly important for accurate clin. photodynamic therapy (PDT) of malignant tumors. Herein, we propose a single mol., named IMC-DAH-SQ, which possesses dual-targeting components, including structure-inherent targeting (SIT) and cyclooxygenase-2 (COX-2) targeting units, and controllable turn-on near IR (NIR) fluorescence. Due to its amphiphilicity, IMC-DAH-SQ assembles into a nanoprobe with low background fluorescence. After incubation with tumor cells, the SIT and COX-2 recognition characteristics of IMC-DAH-SQ endow it with preferential tumor-targeting activity. The strong binding with overexpressed COX-2 can collapse the nanoprobe to monomers after accumulation in tumor cells, leading to turn-on NIR fluorescence that is completely different from normal cells. Addnl., benefiting from the single mol. model tactic, the nanoprobe has the advantages of simple synthesis without ever considering the loading rate and separation between the photosensitizer and targeting unit. Other favorite features, including superior biocompatibility, weak dark toxicity, and mitochondria enrichment capability, are implemented. All these traits not only afford nanoprobe precision tumor cell targeting capability but also provide promising imaging-guided antitumor therapy. We believe that the single mol. protocol will establish a novel strategy for simultaneous diagnosis and anticancer medicine treatment utilizing versatile but small compounds In the experimental materials used by the author, we found N-Boc-1,6-Diaminohexane(cas: 51857-17-1SDS of cas: 51857-17-1)

N-Boc-1,6-Diaminohexane(cas: 51857-17-1) is a compound useful in organic synthesis used in the preparation of mixed self-assembled monolayers (SAMs) that resist adsorption of proteins using the reaction of amines with a SAM that presents interchain carboxylic anhydride groupsSDS of cas: 51857-17-1

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

In 1964,Ricerca Scientifica, Parte 2: Rendiconti, Sezione A: Abiologica included an article by Chierici, Luigi; Scapini, Giancarlo. Safety of Dimethyl 1H-pyrrole-2,3-dicarboxylate. The article was titled 《Chromatographic study of pyrrole acids. Gas chromatography of the C-pyrrolecarboxylic acids》. The information in the text is summarized as follows:

Mixtures of C-pyrrolecarboxylic acids are separated as Me esters on a 100-cm. column packed with 3% ethylene-glycol-succinate on Chromosorb W. The instrument is operated with a 300° injection port temperature, a flame ionization detector, a 15 ml./min. N flow, and the column is temperature-programmed from 150 to 210° at 25°/min. The temperature program starts after separation of the 2-pyrrolecarboxylic acid.Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8Safety of Dimethyl 1H-pyrrole-2,3-dicarboxylate) was used in this study.

Dimethyl 1H-pyrrole-2,3-dicarboxylate(cas: 2818-08-8) belongs to pyrroles. Pyrroles are components of more complex macrocycles, including the porphyrinogens and products derived therefrom, including porphyrins of heme, the chlorins, bacteriochlorins, and chlorophylls. Porphobilinogen, a trisubstituted pyrrole, is the biosynthetic precursor to many natural products such as heme.Safety of Dimethyl 1H-pyrrole-2,3-dicarboxylate

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

In 2013,Cortes, Edwar; Abonia, Rodrigo; Cobo, Justo; Glidewell, Christopher published 《Hydrogen-bonded sheet structures in methyl 4-(4-chloroanilino)-3-nitrobenzoate and methyl 1-benzyl-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate》.Acta Crystallographica, Section C: Crystal Structure Communications published the findings.COA of Formula: C8H6FNO4 The information in the text is summarized as follows:

In Me 4-(4-chloroanilino)-3-nitrobenzoate, C14H11ClN2O4, (I), there is an intramol. N-H···O hydrogen bond and the intramol. distances provide evidence for electronic polarization of the o-quinonoid type. The mols. are linked into sheets built from N-H···O, C-H···O and C-H···π(arene) hydrogen bonds, together with an aromatic π-π stacking interaction. The mols. of Me 1-benzyl-2-(4-chlorophenyl)-1H-benzimidazole-5-carboxylate, C22H17ClN2O2, (II), are also linked into sheets, this time by a combination of C-H···π(arene) hydrogen bonds and aromatic π-π stacking interactions. In the experimental materials used by the author, we found Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9COA of Formula: C8H6FNO4)

Methyl 4-fluoro-3-nitrobenzoate(cas: 329-59-9) belongs to methyl benzoate. Methyl benzoate reacts at both the ring and the ester, depending on the substrate. Electrophiles attack the ring, illustrated by acid-catalysed nitration with nitric acid to give methyl 3-nitrobenzoate.COA of Formula: C8H6FNO4

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

Almeida, Santos Claudia Lais Araujo; Macedo, Santos Jonh Anderson; Alves, Caiana Rodrigo Ribeiro; Maria, Souza Silvia; Rufino, Freitas Jucleiton Jose; Gadelha, Militao Gardenia Carmem; Rufino, Freitas Juliano Carlo published an article in 2021. The article was titled 《Synthesis, antineoplastic activity and in silico studies of (S)-N-(1-hydroxy-3-methylbutan-2-yl)-3-(p-tolyl)-1,2,4-oxadiazole-5-carboxamide》, and you may find the article in Research Journal of Chemistry and Environment.Electric Literature of C4H5ClO3 The information in the text is summarized as follows:

In this work, authors reports the synthesis, antineoplastic evaluation and in silico study of a new 1,2,4-oxadiazole. The (S)-N-(1-hydroxy-3-methylbutan-2-yl)-3-(p-toluyl)-1,2,4-oxadiazole-5-carboxamide was obtained after two reaction steps in excellent yield. Although it has shown low activity in relation to the MCF-7, HCT116 and HL60 tumor cell lines, the mol. docking study indicates that this compound acts in the colchicine site and can inhibit tubulin polymerization From the calculation of pharmacokinetic properties by the SwissADME and Osiris Property Explorer programs, it is possible to infer that the compound meets the Lipinski rules presenting good oral bioavailability and low toxicity. The experimental part of the paper was very detailed, including the reaction process of Ethyl oxalyl monochloride(cas: 4755-77-5Electric Literature of C4H5ClO3)

Ethyl oxalyl monochloride(cas: 4755-77-5) belongs to acyl chlorides. Lacking the ability to form hydrogen bonds, acyl chlorides have lower boiling and melting points than similar carboxylic acids. For example, acetic acid boils at 118 °C, whereas acetyl chloride boils at 51 °C. Like most carbonyl compounds, infrared spectroscopy reveals a band near 1750 cm−1.Electric Literature of C4H5ClO3

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