Heterocyclic Building Blocks-Benzisoxazole

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Application of the cyano ester ring closure to five- and six-membered rings》. Authors are Fuson, Reynold C.; Cole, Wayne.The article about the compound:cis-Cyclohexane-1,2-dicarboxylic acidcas:610-09-3,SMILESS:O=C([C@H]1[C@@H](C(O)=O)CCCC1)O).COA of Formula: C8H12O4. Through the article, more information about this compound (cas:610-09-3) is conveyed.

cf. F. and Kao, C. A. 23, 2424. Et α,α’-dibromopimelate and KCN in absolute EtOH, refluxed for 60 hrs., give 80-8% of Et 1-cyano-1,2-cyclopentanedicarboxylate, b2 126-8°, d420 1.108, nD20 1.4560; hydrolysis with concentrated HCl gives a mixture of trans- and cis-1,2-cyclopentanedicarboxylic acid (Perkins, J. Chem. Soc. 65, 572(1894)). Similarly Et α,α’-dibromosuberate yields 48-55% of Et 1-cyano-1,2-cyclohexanedicarboxylate, b2 129-30°, d420 1.082, nD20 1.4570; hydrolysis with 20% HCl yields a mixture of the 2 1,2-cyclohexanedicarboxylic acids, the trans-isomer being obtained pure (Baeyer, Ann. 258, 213(1890)). Et α,α’-dibromoazelate and Et α,α’-dibromosebacate failed to give detectable quantities of the cyclic CN esters containing 7- or 8-membered rings.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Chirality called The enzymatic resolution of 1-(4-chlorophenyl)ethylamine by Novozym 435 to prepare a novel triazolopyrimidine herbicide, Author is Zhang, Yinjun; Cheng, Feifei; Yan, Hongde; Zheng, Jianyong; Wang, Zhao, which mentions a compound: 37443-42-8, SMILESS is O=C(C1OCCC1)OC, Molecular C6H10O3, Recommanded Product: Methyl tetrahydrofuran-2-carboxylate.

The kinetic resolution of (R,S)-1-(4-chlorophenyl)ethylamine was accomplished using a com. lipase from Candida antarctica (Novozym 435). The performance of this lipase was investigated for the enantioselective amidation of (R,S)-1-(4-chlorophenyl)ethylamine, leaving the target product (S)-1-(4-chlorophenyl)ethylamine in its unreacted form. The effects of various types of solvents and an acyl donor, the molar ratio of the substrate to the acyl donor, and the reaction temperature were studied. The optimum reaction conditions were found to result in amidation with Me 2-tetrahydrofuroate at 40°C in Me tert-Bu ether, with a substrate/acyl donor molar ratio of 1:2.4. The conversion rate of (R,S)-1-(4-chlorophenyl)ethylamine was 52%, with an enantiomeric excess of 99% towards the unreacted substrate in a reaction time of 22 h. Finally, using optically pure (S)-1-(4-chlorophenyl)ethylamine as the raw material, the chem. synthesis of (S)-N-(1-(4-chlorphenyl)ethyl)-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylthio)acetamide, a novel triazolopyrimidine herbicide, was achieved, and the total yield and purity were 83.5% and 95.3%, resp.

In addition to the literature in the link below, there is a lot of literature about this compound(Methyl tetrahydrofuran-2-carboxylate)Recommanded Product: Methyl tetrahydrofuran-2-carboxylate, illustrating the importance and wide applicability of this compound(37443-42-8).

Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

Computed Properties of C6H10O3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Methyl tetrahydrofuran-2-carboxylate, is researched, Molecular C6H10O3, CAS is 37443-42-8, about Catalytic hydrogenation of furan derivatives. 8. The behavior of products with the passage of the reaction time. Author is Shinozaki, Kohichi; Abe, Mitsuyuki; Uchiyama, Midori.

Hydrogenation of I in R1OH (R1 = lower alkyl) in the presence of Pd black or PdO was studied. I (R = H, Me) over Pd black formed small amounts of intermediate by-product ketals (II), which were hydrogenolyzed to the main products (III). With PdO, considerable amounts of II were formed from I (R = H, Me, CH:CHCO2Me, CO2Me). The amount of II formed decreased with increasing size of both R and R1.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Synthesis, in silico, and in vitro evaluation of anti-leishmanial activity of oxadiazoles and indolizine containing compounds flagged against anti-targets, the main research direction is Leishmania leishmaniasis antileishmanial oxadiazole indolizine MSBAR; Leishmania; anti-leishmanial inhibitors; anti-target; arginase; in silico; in vitro.Application of 3326-71-4.

Due to the lack of approved vaccines against human leishmaniasis and the limitations of the current chemotherapy inducing side effects and drug resistance, development of new, effective chemotherapeutic agents is essential. This study describes the synthesis of a series of novel oxadiazoles and indolizine-containing compounds The compounds were screened in silico using an EIIP/AQVN filter followed by ligand-based virtual screening and mol. docking to parasite arginase. Top hits were further screened vs. human arginase and finally against an anti-target battery to tag their possible interactions with proteins essential for the metabolism and clearance of many substances. Eight candidate compounds were selected for further exptl. testing. The results show measurable in vitro anti-leishmanial activity for three compounds One compound with an IC50 value of 2.18 μM on Leishmania donovani intramacrophage amastigotes is clearly better positioned than the others as an interesting mol. template for further development of new anti-leishmanial agents.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

Manne, Rajesh; Miller, Maya; Duthie, Andrew; Guedes da Silva, M. Fatima C.; Tshuva, Edit Y.; Basu Baul, Tushar S. published the article 《Cytotoxic homoleptic Ti(IV) compounds of ONO-type ligands: synthesis, structures and anti-cancer activity》. Keywords: titanium hydroxybenzylidenehydrazide complex preparation anticancer activity; crystal structure titanium hydroxybenzylidenehydrazide complex.They researched the compound: 2-Furoic hydrazide( cas:3326-71-4 ).Application of 3326-71-4. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:3326-71-4) here.

Eight Ti(IV) compounds 1-8, of the type [Ti(Ln)2] where Ln is a variously substituted dianionic tridentate acylhydrazone, were synthesized by reacting the appropriate hydrazide with 2-hydroxybenzaldehyde or 2′-hydroxyacetophenone and titanium(IV) tetra(isopropoxide) in a 2 : 2 : 1 molar ratio. The solid-state structures of 1-6 and 7·CH2Cl2 were deduced from the single crystal X-ray diffraction data, which indicated that each L2- ligand is fully deprotonated and coordinated to the Ti(IV) cation via the enolic oxygen, the imino nitrogen and the phenolic oxygen atoms (ONO donor set) in an enol tautomeric form, the metal assuming the distorted octahedral geometry. The structures of pro-ligands H2L3 and H2L5 are also reported. All complexes displayed high hydrolytic stability. In vitro cytotoxicity assays towards human ovarian A2780 and colon HT-29 cancer cell lines revealed the activity dependence on the acylhydrazone substituents, with electron-donating groups on the phenolato units enhancing the solubility and promoting cytotoxicity. The lead compound 5 of this study presents IC50 values of 2.5 ± 0.2 and 4.2 ± 0.6 μM for ovarian A2780 and colon HT-29 human cancer cells, resp.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Silica sol assisted chromatographic NMR spectroscopy for resolution of trans- and cis-isomers》. Authors are Yang, Ying; Wu, Rui; Huang, Shaohua; Bai, Zhengwu.The article about the compound:cis-Cyclohexane-1,2-dicarboxylic acidcas:610-09-3,SMILESS:O=C([C@H]1[C@@H](C(O)=O)CCCC1)O).SDS of cas: 610-09-3. Through the article, more information about this compound (cas:610-09-3) is conveyed.

Chromatog. NMR spectroscopy can seperate the mixtures of species with significantly different mol. size, but generally fails for isomeric species. Herein, we reported the resolution of trans- and cis-isomers and their structural analog, which are different in mol. shapes, but similar in mass, were greatly enhanced in the presence of silica soluble The mixtures of maleic acid, fumaric acid and succinic acid, and the mixtures of trans- and cis-1,2-cyclohexanedicarboxylic acids, were distinguished by virtue of their different degrees of interaction with silica soluble Moreover, we found mixed solvents could improve the spectral resolution of DOSY spectra of mixtures

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

COA of Formula: C5H6N2O2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Synthesis, biological profile and computational studies of some trichloropyrimidine derivatives. Author is Sandeep, Thummar; Vasishta, Bhatt.

A series of (((oxadiazolyl-thio)(nitrophenyl-amino)pyrimidinyl)hydrazinyl)-N-phenylacetamide motifs I [R = Ph, 2-furyl, 3-pyridyl, etc.] was synthesized and studied for their antibacterial and antifungal activities as well as for mol. docking and FMO studies. All the synthesized mols. were characterized by 1H NMR and 13C NMR spectroscopic anal. Compounds I [R = 3-pyridyl, 4-pyridyl] were found to be potentially active against gram neg. and gram-pos. bacteria with MIC value between 62.5 to 500μg/mL. The mol. docking studies of compounds I [R = Ph, 3-pyridyl] were further carried out to discover the interaction with active sites.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

Application In Synthesis of cis-Cyclohexane-1,2-dicarboxylic acid. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: cis-Cyclohexane-1,2-dicarboxylic acid, is researched, Molecular C8H12O4, CAS is 610-09-3, about Organic ligand binding by a hydrophobic cavity in a designed tetrameric coiled-coil protein. Author is Mizuno, Toshihisa; Hasegawa, Chinatsu; Tanabe, Yoichi; Hamajima, Kenta; Muto, Takashi; Nishi, Yoshinori; Oda, Masayuki; Kobayashi, Yuji; Tanaka, Toshiki.

The design and characterization of a hydrophobic cavity in de novo designed proteins provides a wide range of information about the functions of de novo proteins. We designed a de novo tetrameric coiled-coil protein with a hydrophobic pocketlike cavity. Tetrameric coiled coils with hydrophobic cavities have previously been reported. By replacing one Leu residue at the a position with Ala, hydrophobic cavities that did not flatten out due to loose peptide chains were reliably created. To perform a detailed examination of the ligand-binding characteristics of the cavities, we originally designed two other coiled-coil proteins: AM2, with eight Ala substitutions at the adjacent a and d positions at the center of a bundled structure, and AM2W, with one Trp and seven Ala substitutions at the same positions. To increase the association of the helical peptides, each helical peptide was connected with flexible linkers, which resulted in a single peptide chain. These proteins exhibited CD spectra corresponding to superhelical structures, despite weakened hydrophobic packing. AM2W exhibited binding affinity for size-complementary organic compounds The dissociation constants, Kd, of AM2W were 220 nM for adamantane, 81 μM for 1-adamantanol, and 294 μM for 1-adamantane acetic acid, as measured by fluorescence titration analyses. Although it was contrary to expectations, AM2 did not exhibit any binding affinity, probably due to structural defects around the designed hydrophobic cavity. Interestingly, AM2W exhibited incremental structure stability through ligand binding. Plugging of structural defects with organic ligands would be expected to facilitate protein folding.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Hunsdiecker reaction of silver salts of cis- and trans-1,2-cyclohexanedicarboxylic acid》. Authors are Abell, Paul I..The article about the compound:cis-Cyclohexane-1,2-dicarboxylic acidcas:610-09-3,SMILESS:O=C([C@H]1[C@@H](C(O)=O)CCCC1)O).Application of 610-09-3. Through the article, more information about this compound (cas:610-09-3) is conveyed.

Decarboxylation of the Ag salts of cis- and trans-1,2-cyclohexanedicarboxylic acids (I, Ia) by the action of halogen according to Hunsdiecker, et al. (C.A. 38, 374), gave only trans-1,2-dibromocyclohexane (IIa) through isomerization which appeared to take place at an intermediate stage in the reaction. Com. cis-1,2-cyclohexanedicarboxylic anhydride hydrolyzed in boiling H2O gave I, m. 191-4°, isomerized by heating 8 hrs. at 170-80° with a small amount of dilute HCl in a sealed tube to yield 61.5% Ia, m. 228.5-30.5° (from EtOH). Carefully neutralized solutions of the Na salts of I and Ia treated with an exactly equivalent quantity of aqueous AgNO3 and filtered, the precipitate carefully washed with H2O, alc., and Et2O, dried several days over P2O5 in vacuo, and screened to 100 mesh gave Ag salts (III, IIIa) suitable for reaction with Br. Reaction of III and IIIa with Br was carried out at various temperatures by the inverse addition procedure of Conly (C.A. 48, 2561b) in which the dry III or IIIa was added to Br in CCl4, in an apparatus in which the speed and extent of the reaction were followed by observation of the CO2 evolved. The products of the reaction were tabulated (Ag salt, temperature of reaction, % yield, m.p. IIa, n25D, and structure as shown by infrared spectrum given): III, 0-25°, 43, -4.8°, 1.5503, all trans; III, reflux, 47, -4.7°, 1.5505, all trans; IIIa, 0-25°, 48, -4.5°, 1.5507, all trans; IIIa, reflux, 37, -2.5°, 1.5510, all trans. To establish the stability to isomerization under the above exptl. conditions, known cis-1,2-dibromocyclohexane (II) and IIa were refluxed 12 hrs. with Br and AgBr. II, m. 10.0°, n25D 1.5512, was recovered with a 60% yield of material, m. 6.5°, n25D 1.5511, all cis; and IIa, m. -4.5°, n25D 1.5505, similarly yielded 94% material, m. -4.5°, n25D 1.5505, all trans. Although the data did not distinguish partial isomerization from complete retention of configuration a very large proportion of II survived the reaction. No isomerization of II took place on 12 hrs. refluxing with Br and AgBr in anhydrous CCl4. The mechanistic implications were discussed briefly.

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics

Formula: C5H6N2O2. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Synthesis, antioxidant and antitumor activities of some of new cyclobutane containing triazoles derivatives. Author is Koparir, Pelin.

Thiosemicarbazides were obtained by the interaction of furan-2-carboxylic acid hydrazide with five different isothiocyanate (RNCS) derivatives By addition of KOH to the reaction medium, 1,2,4-triazoles derivatives I [R = Et, allyl, Ph, benzyl, 4-MeC6H4] were obtained. Compounds I were dissolved in dry acetone containing K2CO3 in the presence of 2-chloro-1-(3-methyl-3-mesitylcyclobutyl)ethanone to give 3,4,5-trisubstituted 1,2,4-triazole sulfanyl compounds II. The structures of the final compounds were confirmed by elemental analyses, FT-IR, 1H-NMR and 13C-NMR. The antioxidant and antitumor properties of the synthesized compounds were also investigated. Three of the triazole derivatives II [R = Ph, benzyl, 4-MeC6H4] displayed good antioxidant and antitumor activity in comparison to the standards

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Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics