Heterocyclic Building Blocks-Benzisoxazole

Safety of 2-Furoic hydrazide. 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: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Synthesis, structural characterization, and computational study of (E)-N’-(3,4-dimethoxybenzylidene)furan-2-carbohydrazide. Author is Mkadmh, Ahmed M.; Morjan, Rami Y.; Raftery, James; Awadallah, Adel M.; Gardiner, John M..

An efficient synthesis of the new (E)-N’-(3,4-dimethoxybenzylidene)furan-2-carbohydrazide is described. Its mol. structural features have been characterized by single crystal X-ray diffraction. Quantum chem. calculations including mol. geometry, intermol. H-bonds and vibrational frequencies were carried out for the structures to explain stability and geometry using the hybrid d. functional (DFT/B3LYP) in conjunction with 6-311 + G(d,p) basis set. The calculated structural and vibrational parameters are presented and compared with their exptl. X-ray and FTIR counterparts. The global min. and local min. ground states characteristics of the title compound and its rotamers have been theor. established through 2D potential energy scan and vibrational frequencies. Computational anal. predicted that head-to-tail E/E-dimer of the observed E-isomer has significantly stronger intermol. hydrogen bonding in solution rather than in the gaseous state. It is found that N-H and C=O vibrational bands suffering blue-shift due to intermol. hydrogen bonds (IHBs). Weak intramol. hydrogen bonds that have been detected in the monomeric form in the gaseous state and in solution are lacking in trimers and tetramers due to loss of planarity in the mol. structure. Optimization in solution clearly shows that the strength of the IHBs decreased exponentially with dielec. continuum of the solvent used. Inexistence of solvent/monomer intermol. hydrogen bonds has been explained in terms of Condensed Fukui Functions.

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

Related Products of 37443-42-8. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Methyl tetrahydrofuran-2-carboxylate, is researched, Molecular C6H10O3, CAS is 37443-42-8, about Molecular features of the prazosin molecule required for activation of Transport-P. Author is Mendes da Silva, Joaquim Fernando; Walters, Marcus; Al-Damluji, Saad; Ganellin, C. Robin.

Closely related structural analogs of prazosin have been synthesized and tested for inhibition and activation of Transport-P in order to identify the structural features of the prazosin mol. that appear to be necessary for activation of Transport-P. So far, all the compounds tested are less active than prazosin. It is shown that the structure of prazosin appears to be very specific for the activation. Only quinazolines have been found to activate, and the presence of the 6,7-dimethoxy and 4-amino groups appears to be critically important.

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

Love, Dillon; Kim, Kangmin; Domaille, Dylan W.; Williams, Olivia; Stansbury, Jeffrey; Musgrave, Charles; Bowman, Christopher published an article about the compound: 2-Furoic hydrazide( cas:3326-71-4,SMILESS:O=C(C1=CC=CO1)NN ).COA of Formula: C5H6N2O2. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:3326-71-4) through the article.

Despite the powerful nature of the aza-Michael reaction for generating C-N linkages and bioactive moieties, the bis-Michael addition of 1° amines remains ineffective for the synthesis of functional, step-growth polymers due to the drastic reduction in reactivity of the resulting 2° amine mono-addition adduct. In this study, a wide range of com. hydrazides are shown to effectively undergo the bis-Michael reaction with divinyl sulfone (DVS) and 1,6-hexanediol diacrylate (HDA) under catalyst-free, thermal conditions to afford moderate to high mol. weight polymers with Mn = 3.8-34.5 kg mol-1. The hydrazide-Michael reactions exhibit two distinctive, conversion-dependent kinetic regimes that are 2nd-order overall, in contrast to the 3rd-order nature of amines previously reported. The mono-addition rate constant was found to be 37-fold greater than that of the bis-addition at 80°C for the reaction between benzhydrazide and DVS. A significant majority (12 of 15) of the hydrazide derivatives used here show excellent bis-Michael reactivity and achieve >97% conversions after 5 days. This behavior is consistent with calculations that show minimal variance of electron d. on the N-nucleophile among the derivatives studied. Reactivity differences between hydrazides and hexylamine are also explored. Overall, the difference in reactivity between hydrazides and amines is attributed to the adjacent nitrogen atom in hydrazides that acts as an efficient hydrogen-bond donor that facilitates intramol. proton-transfer following the formation of the zwitterion intermediate. This effect not only activates the Michael acceptor but also coordinates with addnl. Michael acceptors to form an intermol. reactant complex.

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

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Furoic hydrazide(SMILESS: O=C(C1=CC=CO1)NN,cas:3326-71-4) is researched.Application In Synthesis of 2-[4-(Pyrimidin-2-yl)piperazin-1-yl]pyrimidine. The article 《Tin-Mediated One-pot Preparation of β-Trifluoromethyl-β-acylhydrazonyl Carbonyl Compounds》 in relation to this compound, is published in Asian Journal of Organic Chemistry. Let’s take a look at the latest research on this compound (cas:3326-71-4).

A concise and efficient protocol for the preparation of β-trifluoromethyl-β-acylhydrazonyl carbonyl compounds was developed from multicomponent one-pot reactions of trifluoroacetaldehyde Me hemiacetal, acylhydrazines and 2-bromocarbonyl compounds in the presence of tin powder. The reactions can be carried out under mild reaction conditions to give the products in good to excellent yields.

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

Name: cis-Cyclohexane-1,2-dicarboxylic acid. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: cis-Cyclohexane-1,2-dicarboxylic acid, is researched, Molecular C8H12O4, CAS is 610-09-3, about Construction of coordination frameworks based on 4-imidazolyl tecton 1,4-di(1H-imidazol-4-yl)benzene and varied carboxylic acids. Author is Chen, Shui-Sheng; Zhao, Yue; Fan, Jian; Okamura, Taka-aki; Bai, Zheng-Shuai; Chen, Zhi-Hao; Sun, Wei-Yin.

Nine new coordination polymers [Mn(L)(OX)] (1), [Zn(L)(MBDC)] (2), [Zn(L)(BPDA)] (3), [Co3(L)2(BTA)2]·2H2O (4), [Co2(L)2(BTCA)]·2H2O (5), [Ni(L)(e,a-cis-1,2-CHDC)]·2H2O (6), [Co(L)(e,a-cis-1,4-CHDC)] (7), [Co(L)(e,e-trans-1,4-CHDC)]·2H2O (8) and [Co(L)(e,e,e-cis-1,3,5-HCHTC)]·0.45H2O (9) were obtained by reactions of varied metal salts with 1,4-di(1H-imidazol-4-yl)benzene (L) in the presence of corresponding auxiliary ligands of oxalic acid (H2OX), 5-methyl-1,3-benzenedicarboxylic acid (H2MBDC), 4,4′-biphenyldicarboxylic acid (H2BPDA), benzene-1,3,5-triacetic acid (H3BTA), 1,2,4,5-benzenetetracarboxylic acid (H4BTCA), cis-1,2-cyclohexanedicarboxylic acid (cis-1,2-H2CHDC), cis-/trans-1,4-cyclohexanedicarboxylic acid (cis-/trans-1,4-H2CHDC) and cis-1,3,5-cyclohexane tricarboxylic acid (cis-1,3,5-H3CHTC), resp. Complex 1 has a one-dimensional (1D) chain structure and 2 has a two-dimensional (2D) network with 63-hcb topol. Complex 3 is a complicated uninodal 4-connected three-dimensional (3D) net with Point (Schlaefli) symbol (4.6.83·10)(4.63·82)(63·103)(64·82) while 4 is a (3,8)-connected tfz-d 3D net with Point (Schlaefli) symbol (43)2(46·618·84) based on the trinuclear Co(II) secondary building units (SBUs). Complex 5 is a 3-fold interpenetrating mog net with Point (Schlaefli) symbol of (4.64·8)2(42·62·82), while 6 is a 2D net with (4,4) topol. based on binuclear SBUs. In contrast to the 2D network of 7 with e,a-cis-1,4-CHDC2-, 8 with e,e-trans-1,4-CHDC2- is a 5-fold interpenetrating 66-dia 3D net. Complex 9 has a 1D ladder-like chain structure with a stable conformation from the e,e,e-cis-1,3,5-HCHTC2- ligand. Complexes 2 and 3 exhibit intense light blue emission in the solid state at room temperature and the results of magnetic measurements showed that there are antiferromagnetic interactions in 1.

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

SDS of cas: 3326-71-4. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Mononuclear and binuclear dioxidomolybdenum(VI) complexes of ONO appended aroylhydrazone: Crystal structures, interaction energy calculation and cytotoxicity. Author is Kuriakose, Daly; Kurup, M. R. Prathapachandra.

Mono- and binuclear cis-MoO2 complexes (1-3) [MoO2(ISF)D] (D = H2O 1, DMSO 2 and 4,4′-bipyridine 3; ISF = 3,5-diiodosalicyaldehyde-2-furoichydrazone) were synthesized and fully characterized by different physicochem. methods. The mol. structures were confirmed unambiguously by single crystal x-ray diffraction studies. The octahedral geometry around the Mo(VI) central atom is satisfied by O, N, O donor atoms of dideprotonated dianionic hydrazone moiety, two oxido oxygens and O/N atoms of the coordinated solvent mols. The asym. unit of complexes 1 and 2 contains one mol. whereas complex 3 contains only half of the mol. The 4,4′-bipyridine mol. acts as a linker that links the two asym. MoO2D moieties to form the binuclear dioxidomolybdenum(VI) in complex 3 with Mo···Mo nonbonding distance of 12.01(10) Å. The relevance of H bonding and nonbonding interactions in the construction of supramol. architectures were studied. The upshots of single crystal studies were reproduced with the aid Hirshfeld surface studies. The pre-eminence of dispersion energy component over other components was established by interaction energy calculations and the energy framework anal. The average interaction energy values for complexes 2 and 3 are -282.3 and -228.3 kJ mol-1, resp. Also the in vitro cytotoxicity of all the synthesized compounds was evaluated against lymphoma ascites cell line.

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

Application of 37443-42-8. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: Methyl tetrahydrofuran-2-carboxylate, is researched, Molecular C6H10O3, CAS is 37443-42-8, about A Powerful Chiral Phosphoric Acid Catalyst for Enantioselective Mukaiyama-Mannich Reactions. Author is Zhou, Fengtao; Yamamoto, Hisashi.

A new BINOL-derived chiral phosphoric acid bearing 2,4,6-trimethyl-3,5-dinitrophenyl substituents at the 3,3′-positions was developed. The utility of this chiral phosphoric acid is demonstrated by a highly enantioselective (ee up to >99 %) and diastereoselective (syn/anti up to >99:1) asym. Mukaiyama-Mannich reaction of imines with a wide range of ketene silyl acetals. Moreover, this method was successfully applied to the construction of vicinal tertiary and quaternary stereogenic centers with excellent diastereo- and enantioselectivity. Significantly, BINOL-derived N-triflyl phosphoramide constitutes a complementary catalyst system that allows the title reaction to be applied to more challenging imines without an N-(2-hydroxyphenyl) moiety.

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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, Journal of Asian Natural Products Research called Design and synthesis of 7-diethylaminocoumarin-based 1,3,4-oxadiazole derivatives with anti-acetylcholinesterase activities, Author is Yu, Xiang; Zhao, You-Fang; Huang, Guo-Juan; Chen, Ya-Fang, which mentions a compound: 3326-71-4, SMILESS is O=C(C1=CC=CO1)NN, Molecular C5H6N2O2, Category: benzisoxazole.

Twelve novel 7-diethylaminocoumarin-based 1,3,4-oxadiazole derivatives I [R = n-Bu, 2-thienyl, Ph, etc.] were synthesized via iodine-mediated oxidative cyclization and confirmed by 1H NMR, 13C NMR and HRMS. The synthesized derivatives I were tested against in-vitro acetylcholinesterase inhibitory activity and results showed that compounds I [R = 4-ClC6H4, 4-BrC6H4] exhibited moderate inhibitory activities with 69.19% and 65.06%, resp. The preliminary structure-activity relationships revealed that introduction of halogen atom on the para-position of Ph of compounds I could enhance their activities. Mol. docking study suggested that compound I [R = ClC6H4] possessed an optimal docking pose with interactions inside AChE.

Although many compounds look similar to this compound(3326-71-4)Category: benzisoxazole, numerous studies have shown that this compound(SMILES:O=C(C1=CC=CO1)NN), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

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 《The configuration of polymethylenedicarboxylic acids. I. The dissociation constants of the cyclohexanedicarboxylic acids》. Authors are Kuhn, Richard; Wassermann, Albert.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).HPLC of Formula: 610-09-3. Through the article, more information about this compound (cas:610-09-3) is conveyed.

The 1st and 2nd dissociation constants for the cyclohexanedicarboxylic acids in water and in 50% MeOH are given as follows (-log K, -log K2 and K1/K2, resp.): In H2O: o-cis, 4.34 (19°), 6.76 (19°), 267; o-trans, 4.18 (18°), 5.93 (19°), 56; m-cis, 4.10 (16°), 5.46 (16°), 23; m-trans, 4.31 (19°), 5.73 (19°), 26; p-cis, 4.44 (20°), 5.79 (19°), 22; p-trans, 4.18 (16°), 5.42 (19°), 17. In 50% MeOH: o-cis, 5.26 (18°), 8.20 (18°), 885; o-trans, 5.38 (18°), 7.31 (18°), 85; m-cis, 5.25 (17°), 6.83 (17°), 38; m-trans, 5.48 (19°), 7.40 (19°), 83; p-cis, 5.59 (19°), 7.15 (19°), 36; p-trans, 5.32 (18°), 6.81 18°), 30. The configurations of the various isomeric forms of the hexahydrophthalic acids are graphically presented.

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

Delben, F.; Crescenzi, V. published an article about the compound: cis-Cyclohexane-1,2-dicarboxylic acid( cas:610-09-3,SMILESS:O=C([C@H]1[C@@H](C(O)=O)CCCC1)O ).HPLC of Formula: 610-09-3. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:610-09-3) through the article.

Potentiometric, calorimetric, and dilatometric data on the ionization of several saturated dicarboxylic acids in water at 25° are reported. A correlation is attempted between structure and thermodn. evidences for the two dissociation stages of the diacids considered, in particular in terms of the propensity toward intramol. H bond formation of some singly ionized species.

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