Category: Dioxole

SDS of cas: 1265884-98-7. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine, is researched, Molecular C34H22NO2P, CAS is 1265884-98-7, about Iridium-Catalyzed Enantioselective Indole Cyclization: Application to the Total Synthesis and Absolute Stereochemical Assignment of (-)-Aspidophylline A. Author is Jiang, Shi-Zhi; Zeng, Xue-Yi; Liang, Xiao; Lei, Ting; Wei, Kun; Yang, Yu-Rong.

The first enantioselective total synthesis of (-)-aspidophylline A (I), including assignment of its absolute configuration has been accomplished. A key element of the synthesis is a highly enantioselective indole allylic alkylation/iminium cyclization cascade which was developed by employing a combination of Lewis acid activation and an iridium/ligand catalyst. This strategy relies on the direct use of 2,3-disubstituted indoles with secondary allylic alcs. appended at C2 and heteronucleophiles appended at C3, indoles which are easily prepared from simple starting materials under C-H activation conditions.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Inhibition of bacteria by 5-fluoronicotinic acid and other analogs of nicotinic acid》. Authors are Streigbtoff, Frank.The article about the compound:Methyl 5-fluoro-3-pyridinecarboxylatecas:455-70-9,SMILESS:COC(=O)C1=CC(F)=CN=C1).Synthetic Route of C7H6FNO2. Through the article, more information about this compound (cas:455-70-9) is conveyed.

Several compounds related to 5-fluoronicotinic acid (I) have been demonstrated to inhibit Streptococcus spp. (Viridans group), Staphylococcus aureus, Escherichia coli, and Lactobacillus plan- tarum. The most active compounds were I and 5-fluoronicotin- amide (II). The growth of Streptococcus spp. was inhibited more than 5% by 0.05 γ/ml. of I or 0.5 of II. The inhibition of Streptococcus from 1 part of I or II was reversed by 4 and 2 parts of nicotinic acid, resp. The inhibition of E. coli from 100 parts of I or II was reversed by I part of nicotinic acid. Inhibitions by most other active compounds could be reversed by nicotinic acid. In experiments with mice, 8 compounds related to I had activity against Streptococcus pyogenes; I, II, and 5-fluoro-N-dimethyl- aminomethylnicotinamide protected all mice at 83 mg./kg. The action of 200 mg./kg. I was reversed by 20 mg./kg. of nicotinic acid. The activity of I was not increased by modifica- tions at the number 3 or 5 positions on the pyridine ring or by any other structural changes.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Samsawat, Tipparat; Jaramornburapong, Chanjira; Phutdhawong, Weerachai; Phutdhawong, Waya S.; Taechowisan, Thongchai researched the compound: H-Trp-OMe.HCl( cas:7524-52-9 ).Formula: C12H15ClN2O2.They published the article 《Evaluating the effect of amine-geldanamycin hybrids on anticancer activity》 about this compound( cas:7524-52-9 ) in Journal of Applied Pharmaceutical Science. Keywords: amine geldanamycin hybrid anticancer activity mol docking solubility. We’ll tell you more about this compound (cas:7524-52-9).

Three new geldanamycin (GDM) derivatives, 17-(S)-2-amino-3-(1H-indol-3-ylpropan-1-ol)-17- demethoxygeldanamycin (2), 17-((S)-2-amino-3-phenylpropan-1-ol)-17-demethoxygeldanamycin (3), and 17-((S)-4- (2-amino-3-hydroxypropyl)phenol)-17-demethoxygeldanamycin (4), were synthesized by nucleophilic substitution of GDM (1). The binding ability of these compounds at the N-terminal domain of heat shock protein [Protein Data Bank (PDB) ID: 1OSF] derived from the PDB was analyzed by ligand-protein docking. Hydrogen-bonding interactions of compounds 2 and 3 were equal to those of 17-dimethylamino-ethylamino-17-demethoxygeldanamycin (17-DMAG), with binding energies of -98.33 and -122.41 kcal/mol, resp. The solubility of the synthesized compounds was ascertained. The solubilities of compounds 2, 3, and 4 in water were 5.571 mM, 1.963 mM, and 1.918 mM, higher than that of compound 1 by approx. 36.65, 12.91, and 12.62 times, resp. The cytotoxicity activity of the synthesized compounds was also evaluated against cancer cell lines using a tetrazolium-based colorimetric assay. These compounds showed high anticancer activity against human cervical carcinoma cells cells, with inhibitory concentration (IC50) values in the range of 19.36-45.66 μg/mL, which were better than that of compound 1, with IC50 values of 110.46 μg/mL. Compound 3 also exhibited cytotoxic activity against human hepatocellular carcinoma cells cells, with an IC50 value of 24.62 μg/mL. These compounds were less active against MDA-MB-231 cells, compared with compound 1. Compound 2 also showed weak cytotoxic activity on Vero and LLC-MK2 cells, with IC50 values of 229.19 and 330.58 μg/mL, resp. The predicted results indicated that these compounds have similar absorption, distribution, metabolism, excretion, and toxicity parameters as well as structures predictive of hepatotoxicity. The results showed that some of the synthesized compounds revealed selective cytotoxicity toward some cancer cells. Therefore, further studies on the synthesized compounds could be helpful in the treatment of some cancers.

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1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Asymmetric γ-Allylation of α,β-Unsaturated Aldehydes by Combined Organocatalysis and Transition-Metal Catalysis, published in 2015, which mentions a compound: 1265884-98-7, mainly applied to aldehyde unsaturated regioselective enantioselective diastereoselective allylation allylic alc acetate; cyclic aldehyde dienoic asym synthesis; allylation; asymmetric catalysis; diastereodivergence; dual catalysis; regiodivergence, Application of 1265884-98-7.

The first asym. regio- and diastereodivergent γ-allylation of cyclic α,β-unsaturated aldehydes I (X = CH2, R1 = H, 7-F, 6-MeO, 5,7-Me2, etc.; X = O, S, R1 = H) with various allylic alcs. R2CH(OH)CH:CH2 (R2 = Ph, 2-MeC6H4, 4-MeOC6H4, 4-O2NC6H4, etc.) or allylic acetates R2CH:CHCH2OAc based on combined organocatalysis and transition-metal catalysis is disclosed. By combining an aminocatalyst with an iridium catalyst, both diastereomers of branched allylated products II can be obtained from I and allylic alcs. in moderate to good yields and excellent regio- and stereoselectivities. Furthermore, by replacing the iridium catalyst with a palladium catalyst, the linear allylated products III were formed in good yields and excellent regio- and enantioselectivities from I and allylic acetates. The developed method thus provides selective access to all six isomers of the γ-allylated product in a divergent fashion by choosing the appropriate combination of organocatalyst, transition-metal catalyst, and ligand.

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1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 1265884-98-7, is researched, Molecular C34H22NO2P, about Enantioselective Iridium-Catalyzed α-Allylation with Aqueous Solutions of Acetaldehyde, the main research direction is unsaturated aldehyde enantioselective synthesis iridium catalyzed allylation allylic alc.COA of Formula: C34H22NO2P.

The enantioselective α-allylation of aqueous solutions of acetaldehyde using iridium- and amine-catalyzed substitution of racemic allylic alcs. is described. The method utilizes a readily available, safely handled aqueous solution of acetaldehyde and furnishes γ,δ-unsaturated aldehydes in good yields and greater than 99% enantiomeric excess. The synthetic potential of the method is demonstrated with the enantioselective formal syntheses of heliannuols C and E as well as heliespirones A and C.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Name: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine. 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: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine, is researched, Molecular C34H22NO2P, CAS is 1265884-98-7, about Synthesis of C5-Allylindoles through an Iridium-Catalyzed Asymmetric Allylic Substitution/Oxidation Reaction Sequence of N-Alkyl Indolines. Author is Lu, Jiamin; Xu, Ruigang; Zeng, Haixia; Zhong, Guofu; Wang, Meifang; Ni, Zhigang; Zeng, Xiaofei.

Iridium/Bronsted acid cooperative catalyzed asym. allylic substitution reactions at the C5 position of indolines I (R = Bn, PMB; R1 = 2-Me, 2-Ph, 2,3-(Me)2, etc.) have been reported for the first time. The highly efficient protocol allows rapid access to various C5-allylated products (R/S)-II (Ar = C6H5, 2-BrC6H4, 2-naphthyl, etc.) and III in good to high yields (48-97%) and enantioselectivities (82% to >99% ee) with wide functional group tolerance. The transformations allow not only the formation of C5-allylindoline derivatives II but also the synthesis of C5-allylindoles III in good yields and excellent stereoselectivities via an allylation/oxidation reaction sequence.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Safety of 2-Bromomethyl-1,3-dioxolane. 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-Bromomethyl-1,3-dioxolane, is researched, Molecular C4H7BrO2, CAS is 4360-63-8, about Mass Spectra of New Heterocycles: XXIII. Electron Impact and Chemical Ionization Study of 5-[(Cyanomethyl)sulfanyl]- and 5-[(1,3-Dioxolan-2-ylmethyl)sulfanyl]-1H-pyrrol-2-amines. Author is Klyba, L. V.; Nedolya, N. A.; Sanzheeva, E. R.; Tarasova, O. A..

The fragmentation of pyrroles I [R1 = R2 = Me, Et, n-Pr; R3 = Me, s-Bu, c-hexyl, etc.; -R1R2- = -(CH2)4-, -(CH2)5-, -(CH2)2O(CH2)2; R4 = CN, 1,3-dioxolan-2-yl] under electron impact (70 eV) and chem. ionization with methane as reactant gas has been studied for the first time. Electron impact ionization of 5-[(cyanomethyl)sulfanyl]-substituted pyrroles generates low-stability mol. ions {M+., Irel 4-22%; compared to Irel 16-69% for 5-[(1,3-dioxolan-2-ylmethyl)sulfanyl] analogs} whose primary fragmentation involves cleavage of the C-S bond with expulsion of NCCH2 radical. Other fragmentation pathways of the mol. ions include formation of [M – CHR4]+. ions (R4 = CN) and substituent decomposition products. The mass spectra of 5-[(1,3-dioxolan-2-ylmethyl)sulfanyl]pyrroles characteristically show [M – SCH2R4]+ ion peak. The most intense ion peaks in the chem. ionization mass spectra of 5-[(cyanomethyl)sulfanyl] derivatives are those of M+. (Irel 18-69%) and [M + H]+ (Irel 34-100%). Both 5-[(cyanomethyl)sulfanyl]- and 5-[(1,3-dioxolan-2-ylmethyl)sulfanyl]pyrroles decompose mainly through cleavage of the CH2-S and C5-S bonds with the formation of stable [M – CH2R4]+ (Irel 92-100%), [M + H – CH2R4]+. (Irel 22-75%), and [M + H – SCH2R4]+. ions (Irel 6-25%).

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Category: dioxole. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 5-(11bR)-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine, is researched, Molecular C34H22NO2P, CAS is 1265884-98-7, about Coordination-Induced Stereocontrol over Carbocations: Asymmetric Reductive Deoxygenation of Racemic Tertiary Alcohols.

The inherent difficulty in eliciting facial control over carbocations has limited their utility as intermediates in asym. catalysis. We have now shown that a docking strategy involving the reversible coordination of a substrate to a chiral transition-metal catalyst can be used to enable highly stereoselective nucleophilic attack on intermediate tertiary carbocations. This approach has been implemented to achieve the first example of enantioselective reductive deoxygenation of tertiary alcs. This reduction occurs with high enantio- (up to 96% ee) and regioselectivity (up to >50:1 rr) by applying a novel Hantzsch ester analog as a convenient hydride source. In-depth mechanistic studies support the involvement of a tertiary carbocation that is coordinated to the iridium metal center via the key allene moiety.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Application In Synthesis of H-Trp-OMe.HCl. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: H-Trp-OMe.HCl, is researched, Molecular C12H15ClN2O2, CAS is 7524-52-9, about Access to Benzazepinones by Pd-Catalyzed Remote C-H Carbonylation of γ-Arylpropylamine Derivatives. Author is Martinez-Mingo, Mario; Rodriguez, Nuria; Gomez Arrayas, Ramon; Carretero, Juan C..

A general method for the construction of seven-membered rings through Pd-catalyzed C(sp2)-H carbonylation at the remote ε-position of γ-arylpropylamine derivatives, including chiral α-amino acids, was developed using Mo(CO)6 as the CO source, furnishing richly functionalized benzo[c]azepin-1-one derivatives The readily removable N-SO2Py protecting/directing group provides high levels of chemo-, regio- and diastereoselectivity. Furthermore, this method is amenable to the postsynthetic modification of complex mols. such as small peptides.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem

Related Products of 707-61-9. 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: 4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxide, is researched, Molecular C11H13OP, CAS is 707-61-9, about Biphilic Organophosphorus-Catalyzed Intramolecular Csp2-H Amination: Evidence for a Nitrenoid in Catalytic Cadogan Cyclizations. Author is Nykaza, Trevor V.; Ramirez, Antonio; Harrison, Tyler S.; Luzung, Michael R.; Radosevich, Alexander T..

A small-ring phosphacycloalkane (1,2,2,3,4,4-hexamethylphosphetane) (I) catalyzes intramol. C-N bond forming heterocyclization of o-nitrobiaryls and o-nitrostyrenes in the presence of a hydrosilane terminal reductant. The method provides scalable access to diverse carbazole and indole compounds under operationally trivial homogeneous organocatalytic conditions, as demonstrated by 17 examples conducted on 1 g scale. In situ NMR reaction monitoring studies support a mechanism involving catalytic PIII/PV=O cycling, where tricoordinate phosphorus compound I represents the catalytic resting state. For the catalytic conversion of o-nitrobiphenyl to carbazole, the kinetic reaction order was determined for phosphetane catalyst I (first order), substrate (first order), and phenylsilane (zeroth order). For differentially 5-substituted 2-nitrobiphenyls, the transformation is accelerated by electron-withdrawing substituents (Hammett factor ρ = +1.5), consistent with the accrual of neg. charge on the nitro substrate in the rate-determining step. DFT modeling of the turnover-limiting deoxygenation event implicates a rate-determining (3 + 1) cheletropic addition between the phosphetane catalyst and 2-nitrobiphenyl substrate to form an unobserved pentacoordinate spiro-bicyclic dioxazaphosphetane, which decomposes via (2 + 2) cycloreversion giving 1 equiv of phosphetane P-oxide and 2-nitrosobiphenyl. Exptl. and computational investigations into the C-N bond forming event suggest the involvement of an oxazaphosphirane (2 + 1) adduct between I and 2-nitrosobiphenyl, which evolves through loss of phosphetane P-oxide to give the observed carbazole product via C-H insertion in a nitrene-like fashion.

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Reference:
1,3-Benzodioxole – Wikipedia,
Dioxole | C3H4O2 – PubChem