Tag: M.W:100-200

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 Two independent hydrogen bonded complexes of bis(1-piperidiniumacetate) hydrochloride in the crystal and in the PM3 optimized structure, published in 2003-11-30, which mentions a compound: 3235-67-4, mainly applied to piperidiniumacetate hydrochloride preparation crystal structure; mol structure piperidiniumacetate hydrochloride, Electric Literature of C7H13NO2.

Bis(1-piperidiniumacetate) hydrochloride, (PAA)2H+·Cl-, was synthesized and its structure solved by x-ray diffraction. The crystals belong to the triclinic system with two sym. independent H bonded complexes, denoted A and B, at two different inversion centers. The compound crystallizes in space group P1̅ with a 8.559(1), b 9.625(1), c 11.441(1) Å, α 74.85(1), β 68.22(1), γ 84.10(1)°, Z = 2, R = 0.036. Each complex consists of two 1-piperidiniumacetate moieties. Four 1-piperidiniumacetates, as zwitterions, are held together by a network of H bonds O···H···O (2.462(3) and 2.463(3) Å), N-H···O (2.755(2) Å) and N-H···Cl (3.167(2) Å). Both N-H atoms in complex A interact with Cl anions. A number of week C-H···Cl contacts stabilize the three-dimensional crystal structure. In the isolated mol. of (PAA)2H+·Cl- optimized by the PM3 method, there also are two independent H bonded complexes. In complex A the neutral form of 1-piperidineacetic acid interacts with its anionic form, while in complex B the 1-piperidiniumacetic acid, as a cation, forms a H bond with its zwitterionic form. FTIR spectrum of bis(1-piperidiniumacetate) hydrochloride was analyzed and discussed.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Dobo, Krista L.; Cheung, Jennifer R.; Gunther, William C.; Kenyon, Michelle O. published the article 《2-Hydroxypyridine-N-oxide (HOPO): Equivocal in the ames assay》. Keywords: hydroxypyridine oxide equivocal Ames assay; ICH M7; bacterial mutagenicity; mutagenic impurity.They researched the compound: 2-Chloropyridine 1-oxide( cas:2402-95-1 ).Formula: C5H4ClNO. 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:2402-95-1) here.

2-Hydroxypyridine-N-oxide (HOPO) is a useful coupling reagent for synthesis of active pharmaceutical ingredients. It has been reported to be weakly mutagenic in the Ames assay (Ding W et al. []: J Chromatogr A 1386:47-52). According to the ICH M7 guidance (2014) regarding control of mutagenic impurities to limit potential carcinogenic risk, mutagens require control in drug substances such that exposure not exceeds the threshold of toxicol. concern. Given the weak response observed in the Ames assay and the lack of any obvious structural features that could confer DNA reactivity we were interested to determine if the results were reproducible and investigate the role of potentially confounding exptl. parameters. Specifically, Ames tests were conducted to assess the influence of compound purity, solvent choice, dose spacing, toxicity, type of S9 (aroclor vs phenobarbital/β-naphthoflavone), and lot variability on the frequency of HOPO induced revertant colonies. Initial extensive testing using one lot of HOPO produced no evidence of mutagenic potential in the Ames assays. Subsequent studies with four addnl. lots produced conflicting results, with an ∼2.0-fold increase in revertant colonies observed Given the rigor of the current investigation, lack of reproducibility between lots, and the weak increase in revertants, it is concluded that HOPO is equivocal in the bacterial reverse mutation assay. It is highly unlikely that HOPO poses a mutagenic risk in vivo; therefore, when it is used as a reagent in pharmaceutical synthesis, it should not be regarded as a mutagenic impurity, but rather a normal process related impurity.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Amato, George S.; Manke, Amruta; Vasukuttan, Vineetha; Wiethe, Robert W.; Snyder, Rodney W.; Runyon, Scott P.; Maitra, Rangan published an article about the compound: 1-Piperidineacetic Acid( cas:3235-67-4,SMILESS:OC(=O)CN1CCCCC1 ).Synthetic Route of C7H13NO2. 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:3235-67-4) through the article.

Antagonists of peripheral type 1 cannabinoid receptors (CB1) may have utility in the treatment of obesity, liver disease, metabolic syndrome and dyslipidemias. We have targeted analogs of the purine inverse agonist otenabant (1) for this purpose. The non-tissue selective CB1 antagonist rimonabant (2) was approved as a weight-loss agent in Europe but produced centrally mediated adverse effects in some patients including dysphoria and suicidal ideation leading to its withdrawal. Efforts are now underway to produce compounds with limited brain exposure. While many structure-activity relationship (SAR) studies of 2 have been reported, along with peripheralized compounds, 1 remains relatively less studied. In this report, we pursued analogs of 1 in which the 4-aminopiperidine group was switched to piperazine group to enable a better understanding of SAR to eventually produce compounds with limited brain penetration. To access a binding pocket and modulate phys. properties, the piperazine was functionalized with alkyl, heteroalkyl, aryl and heteroaryl groups using a variety of connectors, including amides, sulfonamides, carbamates and ureas. These studies resulted in compounds that are potent antagonists of hCB1 with high selectivity for hCB1 over hCB2. The SAR obtained led to the discovery of 65 (Ki=4nM, >1,000-fold selective for hCB1 over hCB2), an orally bioavailable aryl urea with reduced brain penetration, and provides direction for discovering peripherally restricted compounds with good in vitro and in vivo properties.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Computed Properties of C5H4ClNO. 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-Chloropyridine 1-oxide, is researched, Molecular C5H4ClNO, CAS is 2402-95-1, about Two cobalt monophosphonates: Syntheses, structures and magnetic properties. Author is Ma, Yun-Sheng; Zha, Li-Qin; Cai, Wang-Shui; Tang, Xiao-Yan; Yuan, Rong-Xin.

Hydrolysis of di-Et 6-chloro-2-pyridinephosphonate in HCl solution affords 6-hydroxy-2-pyridinephosphonic acid (H2hppa 1). In the structure, extensive hydrogen bonding interactions link the phosphonic acid mols. into a two-dimensional network. Reactions of H2hppa and cobalt acetate under hydrothermal conditions result in a new cobalt phosphonate Co(hppa)(H2O) (2). Compound 2 shows a layer structure, in which {Co2O2} dimers are connected through the corner-sharing of {CoO5N} octahedra and {PO3C} tetrahedra, forming an inorganic double-layer. Introduction of a second ligand (1,4-bis(imidazol-1-ylmethyl)benzene, L (8)) in the reaction system, compound [Co(hppa)(L)0.5(H2O)]·H2O (3) was obtained. In this structure, Co2+ ions are bridged by O-P-O bridges into an inorganic layer and the layers are pillared up by 1,4-bis(imidazol-1-ylmethyl)benzene. Magnetic study suggests that the existence of weak ferromagnetic coupling between Co2+ ions in the {Co2O2} unit for 2. For compound 3, O-P-O bridges mediate very weak antiferromagnetic interactions.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Category: isoxazole. 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: 1-Piperidineacetic Acid, is researched, Molecular C7H13NO2, CAS is 3235-67-4, about Photolysis of Tertiary Amines in the Presence of CO2: The Paths to Formic Acid, α-Amino Acids, and 1,2-Diamines. Author is Berton, Mateo; Mello, Rossella; Acerete, Rafael; Gonzalez Nunez, Maria Elena.

The photolysis of triethylamine [I] in the presence of carbon dioxide leads to the hydrogenation of CO2, the α-C-C coupling of I, and the CO2 insertion into the α-C-H σ-bond of amine I. This reaction is proposed to proceed through the radical ion pair [R3N•+·CO2•-] generated by the photoionization of amine I and the electron capture by CO2. The presence of lithium tetrafluoroborate in the reaction medium promotes the efficient and stereoselective α-C-C coupling of I by enhancing the production of α-dialkylamino radicals and the isomerization of N,N,N’,N’-tetraethylbutane-2,3-diamine.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3235-67-4, is researched, SMILESS is OC(=O)CN1CCCCC1, Molecular C7H13NO2Journal, Article, Chemistry – An Asian Journal called Hydroxamic Acid-Piperidine Conjugate is an Activated Catalyst for Lysine Acetylation under Physiological Conditions, Author is Mizumoto, Shinsuke; Xi, Siqi; Fujiwara, Yusuke; Kawashima, Shigehiro A.; Yamatsugu, Kenzo; Kanai, Motomu, the main research direction is hydroxamic acid piperidine conjugate catalyst lysine acetylation physiol; acylation; catalyst; hydroxamic acid; lysine acetylation; protein modifications.Safety of 1-Piperidineacetic Acid.

Lysine acylation of proteins is an essential chem. reaction for posttranslational modification and as a means of protein modification in various applications. N,N-Dimethyl-4-aminopyridine (DMAP) derivatives are widely-used catalysts for lysine acylation of proteins; however, the DMAP moiety mostly exists in a protonated, and thus deactivated, form under physiol. conditions due to its basicity. An alternative catalytic motif furnishing higher acylation activity would further broaden the possible applications of chem. lysine acylation. We herein report that the hydroxamic acid-piperidine conjugate Ph-HXA is a more active catalytic motif for lysine acetylation than DMAP under physiol. conditions. In contrast to DMAP, the hydroxamic acid moiety is mostly deprotonated under aqueous neutral pH, resulting in a higher concentration of the activated form. The Ph-HXA catalyst is also more tolerant of deactivation by a high concentration of glutathione than DMAP. Therefore, Ph-HXA might be a suitable catalytic motif for target protein-selective and site-selective acetylation in cells.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Qiu, Tao; Zhao, Hongxu; Lu, Xinyu published an article about the compound: 2-Chloropyridine 1-oxide( cas:2402-95-1,SMILESS:ClC1=CC=CC=[N+]1[O-] ).Application In Synthesis of 2-Chloropyridine 1-oxide. 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:2402-95-1) through the article.

Phosphotungstic acid immobilized on silicon dioxide is prepared as catalyst. 2-Chloropyridine-N-oxide is synthesized from 2-chloropyridine, H2O2 and catalyst. By single factor experiment, effects of mass fraction of phosphotungstic acid, catalyst dosage, molar ratio of reactants, reaction temperature and reaction time on oxidation is studied. Through repeat examinations, the optimal reaction conditions is mass fraction of phosphotungstic acid 30%, mass of catalyst 3.3%; n(2-chloropyridine):n(H2O2)=1:6.0; reaction temperature 80°C and reaction time 30 h. The optimal yield is 89.8%.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Product Details of 2402-95-1. 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: 2-Chloropyridine 1-oxide, is researched, Molecular C5H4ClNO, CAS is 2402-95-1, about Stability constants of stannous chloride-pyridine N-oxide complexes in acetonitrile.

Stability constants were determined for 8 Me- and Cl-substituted pyridine N-oxide adducts of SnCl2 in MeCN solution The complexes had a 1:1 stoichiometry in the concentration ranges studied. An IR spectrophotometric method was used to determine concentrations of the equilibrium species from the N-O stretching band of the free ligand from mass balance relations. The equilibrium concentrations were such that the N-O stretching bond of the complexed ligand also appeared in most of the spectra shifted to lower frequencies by 50-75 cm-1. The stability constants of the complexes were rationalized in terms of electronic and steric effects of the substituents on the pyridine N-oxide ring.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

Yoo, Byung Woo; Choi, Jin Woo; Kim, Dong Yoon; Hwang, Sun Kyun; Choi, Kyung Il; Kim, Joong Hyup published the article 《Mild and efficient deoxygenation of amine N-oxides with bis(cyclopentadienyl)titanium(IV) dichloride-indium system》. Keywords: titanocene dichloride indium deoxygenation amine oxide.They researched the compound: 2-Chloropyridine 1-oxide( cas:2402-95-1 ).HPLC of Formula: 2402-95-1. 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:2402-95-1) here.

The title reaction was applied to 12 pyridines and quinolines and their derivatives E.g., 4-tert-butylpyridine 1-oxide gave 95% 4-tert-butylpyridine and 6-methoxyquinoline 1-oxide gave 95% 6-methoxyquinoline.

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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 2-Chloropyridine 1-oxide, is researched, Molecular C5H4ClNO, CAS is 2402-95-1, about New synthesis of ZPT additive, the main research direction is pyridinethiol oxide zinc salt additive preparation.Synthetic Route of C5H4ClNO.

2-Pyridinethiol-1-oxide zinc salt (ZPT) was prepared via photochlorination, N-oxidation, mercaptization, and complexation 4 steps. It is a very good additive of antipruritic and antidandruff of shampoo. The new synthetic method reduced the steps and raised the productivity. The total yield reached 70%.

After consulting a lot of data, we found that this compound(2402-95-1)Synthetic Route of C5H4ClNO can be used in many types of reactions. And in most cases, this compound has more advantages.

Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem