Tag: 100-200

Evaluation of the sensitization potential of volatile and semi-volatile organic compounds using the direct peptide reactivity assay was written by Kawakami, Tsuyoshi;Isama, Kazuo;Ikarashi, Yoshiaki;Jinno, Hideto. And the article was included in Journal of Toxicological Sciences in 2020.COA of Formula: C9H10O3 This article mentions the following:

The purpose of this study was to evaluate the sensitization potential of 82 compounds classified as volatile and/or semi-volatile organic compounds using the direct peptide reactivity assay (DPRA), given that these chem. compounds have been detected frequently and at high concentrations in a national survey of Japanese indoor air pollution and other studies. The skin sensitization potential of 81 of these compounds was evaluable in our study; one compound co-eluted with cysteine peptide and was therefore not evaluable. Twenty-fie of the evaluated compounds were classified as pos. Although all glycols and plasticizers detected frequently and at high concentrations in a national survey of Japanese indoor air pollution were neg., hexanal and nonanal, which are found in fragrances and building materials, tested pos. Monoethanolamine and 1,3-butanediol, which cause clin. contact dermatitis, and several compounds reported to have weak sensitization potential in animal studies, were classified as neg. Thus, it was considered that compounds with weak sensitization potential were evaluated as neg. in the DPRA. Although the sensitization potential of the formaldehyde-releasing preservative bronopol has been attributed to the release of formaldehyde (a well-known contact allergen) by its degradation, its degradation products-bromonitromethane and 2-bromoethanol-were classified as pos., indicating that these degradation products also exhibit sensitization potential. The compounds that tested pos. in this study should be comprehensively assessed through multiple toxicity and epidemiol. studies. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6COA of Formula: C9H10O3).

Ethyl 2-hydroxybenzoate (cas: 118-61-6) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.COA of Formula: C9H10O3

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

Cyproflanilide / chloroinconazide was written by Anonymous. And the article was included in Fain Kemikaru in 2021.Formula: C8H8FNO2 This article mentions the following:

The latest research trends on the synthesis of fluorine compounds are explained in detail and carefully. Fluorine compounds are used in about 15% of pharmaceuticals and about 20% of pesticides and introduces organic fluorine compounds used in the fields of medicine and agriculture, along with many examples. In the experiment, the researchers used many compounds, for example, Methyl 3-amino-2-fluorobenzoate (cas: 1195768-18-3Formula: C8H8FNO2).

Methyl 3-amino-2-fluorobenzoate (cas: 1195768-18-3) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Formula: C8H8FNO2

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

Lemon balm (Melissa officinalis L.) essential oil and citronellal modulate anxiety-related symptoms – In vitro and in vivo studies was written by Stojanovic, Nikola M.;Mladenovic, Marko Z.;Maslovaric, Aleksandra;Stojiljkovic, Nenad I.;Randjelovic, Pavle J.;Radulovic, Niko S.. And the article was included in Journal of Ethnopharmacology in 2022.Reference of 105-87-3 This article mentions the following:

Besides psyche-related symptoms, patients with anxiety disorders can have a large number of somatic symptoms as well. Although the treatment of these disorders is mainly focused on resolving their mental component, one cannot neglect the need for the treatment of accompanying somatic symptoms. Melissa officinalis L. (lemon balm), in various formulations, has been extensively used as an ethnomedicinal remedy for the treatment of different psyche-related symptoms, and its use is considered relatively safe. Aim of the study: In the present study, the activity of M. officinalis (MO) essential oil was evaluated in several in vitro and in vivo models mimicking or involving anxiety-related somatic symptoms. To address the effect of MO essential oil on the gastrointestinal and heart-related symptoms accompanying anxiety disorders, in vitro models were utilized that follow the function of the isolated mouse ileum and atria tissues, resp., after exposure to MO essential oil. Effects of MO essential oil on BALB/c mice motor activity was estimated using the open field, rota-rod, and horizontal wire tests. Addnl., the essential oil was assayed for its potential in inhibiting acetylcholinesterase activity. The performance of mice treated with 25 mg/kg of the oil showed a statistically significant decrease in the motor impairment arising from acute anxiety (open field test), while there was a prolonged latency and a reduction of the frequency of falling from a rotating rod and/or a horizontal wire (signs of muscle weakness/spasms). Concentrations of the essential oil higher than 1 μg/mL were found to inhibit both spontaneous and induced ileum contractions. Moreover, the essential oil and citronellal were found to decrease isolated mouse atria contraction frequency, as well as contraction force. However, the oil was found to be a very weak acetylcholinesterase inhibitor. The modulation of anxiety-related symptoms by the oil was found not to be mediated through the inhibition of the acetylcholinesterase, nonetheless, the mechanistic studies involving the ileum and cardiac tissues, revealed that the activity of MO and citronellal might be related to the modification of either voltage-gated Ca2+ channels or muscarinic receptors. Mice locomotion, balance, and muscle strength were not impacted by the essential oil; however, its main constituent, citronellal, was found to exert a certain degree of muscle function inhibition. All these results suggest that the activity of MO essential oil arises from synergistic and/or antagonistic interactions of its constituents, and is not completely dependent on the oil main constituent. In the experiment, the researchers used many compounds, for example, (E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3Reference of 105-87-3).

(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Reference of 105-87-3

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

Characterization of key aroma compounds in Chinese rice wine using gas chromatography-mass spectrometry and gas chromatography-olfactometry was written by Yu, Haiyan;Xie, Tong;Xie, Jingru;Ai, Lianzhong;Tian, Huaixiang. And the article was included in Food Chemistry in 2019.SDS of cas: 118-61-6 This article mentions the following:

To determine the key aroma compounds in Chinese rice wine (CRW), four types of CRW (YH, JF, SN, and XX) were analyzed by gas chromatog.-mass spectrometry (GC-MS), gas chromatog.-olfactometry (GC-O), and sensory evaluation. The contributions of the key aroma compounds to the flavor characteristics were determined by partial least squares regression. Sixty-one aroma compounds were detected. Twenty-five components were identified as odor-active compounds On the basis of their odor active values, 18 odor-active compounds were determined as key aroma compounds Et isovalerate, Et butyrate, Et acetate, Et hexanoate, and phenylethyl alc. were key aroma compounds in all four types of wine. The unique key aroma compounds of JF wine were isovaleraldehyde and isoamyl acetate; those of XX wine were 1-butanol, benzaldehyde, Et benzoate, Et phenylacetate, 2-octanone, and furfural; that of YH wine was Et 2-methylbutyrate; and those of SN wine were 1-butanol, 1-hexanol, 2-butenoic acid Et ester, and 3-methyl-1-butanol. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6SDS of cas: 118-61-6).

Ethyl 2-hydroxybenzoate (cas: 118-61-6) belongs to esters. Esters 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. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.SDS of cas: 118-61-6

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

Predicting the Genotoxicity of Thiophene Derivatives from Molecular Structure was written by Mosier, Philip D.;Jurs, Peter C.;Custer, Laura L.;Durham, Stephen K.;Pearl, Greg M.. And the article was included in Chemical Research in Toxicology in 2003.Name: Methyl 2-thienylacetate This article mentions the following:

We report several binary classification models that directly link the genetic toxicity of a series of 140 thiophene derivatives with information derived from the compounds’ mol. structure. Genetic toxicity was measured using an SOS Chromotest. IMAX (maximal SOS induction factor) values were recorded for each of the 140 compounds both in the presence and in the absence of S9 rat liver homogenate. Compounds were classified as genotoxic if IMAX ≥ 1.5 in either test or nongenotoxic if IMAX < 1.5 for both tests. The mol. structures were represented by numerical descriptors that encoded the topol., geometric, electronic, and polar surface area properties of the thiophene derivatives The classification models used were linear discriminant anal. (LDA), k-nearest neighbor classification (k-NN), and the probabilistic neural network (PNN). These were used in conjunction with either a genetic algorithm or a generalized simulated annealing to find optimal subsets of descriptors for each classifier. The quality of the resulting models was determined by the number of misclassified compounds, with preference given to models that produced fewer false neg. classifications. Model sizes ranged from seven descriptors for LDA to three descriptors for k-NN and PNN. Very good classification results were obtained with all three classifiers. Classification rates for the LDA, k-NN, and PNN models were 80, 85, and 85%, resp., for the prediction set compounds Addnl., a consensus model was generated that incorporated all three of the basic model types. This consensus model correctly predicted the genotoxicity of 95% of the prediction set compounds In the experiment, the researchers used many compounds, for example, Methyl 2-thienylacetate (cas: 19432-68-9Name: Methyl 2-thienylacetate).

Methyl 2-thienylacetate (cas: 19432-68-9) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Name: Methyl 2-thienylacetate

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

The synthesis of 1,5,7,10-tetraoxygenated 3-methylphenanthrenes was written by Finnie, Alistair A.;Hill, Robert A.. And the article was included in Journal of Chemical Research, Synopses in 1987.Formula: C10H12O3 This article mentions the following:

Treating 3,5-(MeO)₂C₆H₃CH₂CN with BuLi and then 4,2,6-Me(MeO)₂C₆H₂CO₂Me gave 4,2,6-Me(MeO)₂C₆H₂COCH(CN)C₆H₃(OMe)₂-3,5 (I). Treating I with Ac₂O and H₂SO₄ and then irradiation gave phenanthrene II (R = cyano, R¹ = Ac) (III). Treating II (R = cyano, R¹ = H) with Raney Ni in HCO₂H gave phenanthrene II (R = R¹ = H). Treating III with Br₂ in AcOH gave mono- and dibromides IV (R²-R⁴ = H, Br), with the product ratios dependent on reaction temperature and stoichiometry. In the experiment, the researchers used many compounds, for example, Methyl 2-methoxy-4-methylbenzoate (cas: 81245-24-1Formula: C10H12O3).

Methyl 2-methoxy-4-methylbenzoate (cas: 81245-24-1) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Formula: C10H12O3

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

Volatile compounds and overall quality of ‘Braeburn’ apples after long-term storage: Interaction of innovative storage technologies and 1-MCP treatment was written by Schmidt, Suele Fernanda Prediger;Schultz, Erani Elizeu;Ludwig, Vagner;Berghetti, Magno Roberto Pasquetti;Thewes, Fabio Rodrigo;Anese, Rogerio de Oliveira;Both, Vanderlei;Brackmann, Auri. And the article was included in Scientia Horticulturae (Amsterdam, Netherlands) in 2020.Formula: C6H12O2 This article mentions the following:

In this study, we evaluated storage methods which sustains ‘Braeburn’ apples volatile compounds and overall quality characteristics after 9 mo of storage at 2.5°C, and their relation with 1-methylcyclopropene (1-MCP) treatment. We also proposed to evaluate if there was a relation of the Me and Et esters with flesh breakdown incidence. The storage design was composed by five atm. conditions: controlled atm. (CA) (1.2 kPa O₂), dynamic controlled atm. based on the chlorophyll fluorescence (DCA-CF), and three levels of RQ: 1.3; 1.5 and 1.7 (DCA-RQ 1.3; DCA-RQ 1.5 and DCA-RQ 1.7). In all conditions, the CO₂ was kept at 0.7 kPa and relative humidity was 94 ± 1%, whether without or with 1-MCP treatment (0.625μL L^-1). 1-MCP maintained higher flesh firmness, suppresses the ethylene production and internal ethylene concentration (IEC), due to lower ACC oxidase enzyme activity. Et acetate was not reduced by 1-MCP treatment in DCA-RQ 1.3, 1.5 and 1.7 storage conditions. Without 1-MCP, DCA-RQ 1.3 storage resulted in better flesh firmness and titratable acidity maintenance. There was no correlation of Me and Et esters with flesh breakdown. In the experiment, the researchers used many compounds, for example, Methyl2-methylbutyrate (cas: 868-57-5Formula: C6H12O2).

Methyl2-methylbutyrate (cas: 868-57-5) belongs to esters. Esters 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. Polyesters are important plastics, with monomers linked by ester moieties. Because of their lack of hydrogen-bond-donating ability, esters do not self-associate. Consequently, esters are more volatile than carboxylic acids of similar molecular weight.Formula: C6H12O2

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

A Greener Route for Synthesis of Fly Ash Supported Heterogeneous Acid Catalyst was written by Malpani, Sakshi Kabra;Rani, Ashu. And the article was included in Materials Today: Proceedings in 2019.Synthetic Route of C9H10O3 This article mentions the following:

Fly ash, a solid byproduct obtained from coal-fired thermal power plants, is basically a silico-aluminate material having varying minor amounts of other metal oxides. For suitable bulk utilization of this solid waste, a novel kind of solid acid catalyst has been successfully synthesized by employing microwave assisted greener route. For enhancing the efficacy, amorphous silica was extracted from fly ash in a cost-effective manner which was further chem. activated with H₂SO₄. Various anal. techniques were utilized to study physico-chem. properties of the as-prepared catalyst, while the catalytic activity was tested by a serious of microwave assisted esterification and Friedel-Crafts alkylation reactions under optimized reaction conditions. Higher yield of products attributes to the presence of significant number of Bronsted acidic sites on catalyst, also proved by Pyridine adsorbed FT-IR spectrum of catalyst. The catalyst was recovered and reused up to five reaction cycles with similar competence as in first run which deliberates its stability during the course of reaction. In the experiment, the researchers used many compounds, for example, Ethyl 2-hydroxybenzoate (cas: 118-61-6Synthetic Route of C9H10O3).

Ethyl 2-hydroxybenzoate (cas: 118-61-6) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Synthetic Route of C9H10O3

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

Copper(II) triflate catalyzed amination of 1,3-dicarbonyl compounds was written by Ton, Thi My Uyen;Himawan, Fanny;Chang, Joyce Wei Wei;Chan, Philip Wai Hong. And the article was included in Chemistry – A European Journal in 2012.Application of 13669-10-8 This article mentions the following:

Preparation of α,α-acyl amino acid derivatives was carried out efficiently by Cu(OTf)₂+1,10-phenanthroline (1,10-phen)-catalyzed amination of 1,3-dicarbonyl compounds with PhI=NSO₂Ar. The mechanism is thought to initially involve aziridination of the enolic form of the substrate, formed in situ through coordination to the Lewis acidic metal catalyst, by the putative copper-nitrene/imido species generated from the reaction of the metal catalyst with the iminoiodane source. Subsequent ring opening of the resultant aziridinol adduct under the Lewis acidic conditions then provided the α-aminated product. The utility of this method was exemplified by the enantioselective synthesis of a precursor of 3-styryl-2-benzoyl-L-alanine. © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. In the experiment, the researchers used many compounds, for example, Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8Application of 13669-10-8).

Ethyl 3-oxo-3-(thiophen-2-yl)propanoate (cas: 13669-10-8) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. 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. This ability to participate in hydrogen bonding confers some water-solubility.Application of 13669-10-8

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

Identification and structure-activity relationship exploration of uracil-based benzoic acid and ester derivatives as novel dipeptidyl Peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus was written by Li, Qing;Deng, Xiaoyan;Jiang, Neng;Meng, Liuwei;Xing, Junhao;Jiang, Weizhe;Xu, Yanjun. And the article was included in European Journal of Medicinal Chemistry in 2021.SDS of cas: 180636-50-4 This article mentions the following:

Our previously reported carboxyl-containing DPP-4 inhibitors were highly potent but were poorly bioavailable. Esters of the carboxyl analogs exhibited a significant DPP-4 potency loss albeit with enhanced oral absorption. Herein, we described identification and structure-activity relationship (SAR) exploration of a novel series of benzoic acid and ester derivatives as low single-digit nanomolar DPP-4 inhibitors. Importantly, the esters displayed comparable activities to the acids counterparts. Mol. simulation revealed that ester adopts a similar binding mode to acid. Moreover, the selected esters and acids demonstrated high selectivity and low cytotoxicity, as well as good metabolic stability. And more importantly, the esters possessed excellent pharmacokinetic profiles for oral administration. The best compound ester 19b demonstrated long DPP-4 inhibition in vivo, and robustly improved the glucose tolerance in normal and db/db mice while ensuring glucose-lowering potency in chronic treatment. Our results supported that the compound 19b can be served as a potential candidate for the treatment of type 2 diabetes. In the experiment, the researchers used many compounds, for example, Methyl 4-fluoro-3-methylbenzoate (cas: 180636-50-4SDS of cas: 180636-50-4).

Methyl 4-fluoro-3-methylbenzoate (cas: 180636-50-4) belongs to esters. Esters 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. Polyesters are important plastics, with monomers linked by ester moieties. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.SDS of cas: 180636-50-4

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