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Pyridine-4-carboxylic acid N-oxide, also known as Isonicotinic acid N-oxide, is a white to beige or yellow crystalline powder. It is a chemical compound that interacts with 3d metal(II) perchlorates in ethanol-triethyl orthoformate, leading to partial substitution of perchlorate with isonicotinate-N-oxide anionic groups. It also reacts with AgClO4 or AgBF4 to yield distinct crystalline products and forms polymeric lanthanide(III) complexes.

13602-12-5

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13602-12-5 Usage

Uses

Used in Coordination Polymers Synthesis:
Pyridine-4-carboxylic acid N-oxide is used as a building block for the synthesis of three-dimensional coordination polymers based on inorganic lanthanide(II) sulfate skeletons. Its ability to interact with 3d metal(II) perchlorates and form distinct crystalline products with AgClO4 or AgBF4 makes it a valuable component in the creation of these complex structures.
Used in Pharmaceutical Industry:
Pyridine-4-carboxylic acid N-oxide is used as an intermediate in the synthesis of various pharmaceutical compounds. Its unique chemical properties allow it to be a key component in the development of new drugs and therapies.
Used in Chemical Research:
Pyridine-4-carboxylic acid N-oxide is used as a research compound in the field of chemistry. Its interactions with various metal perchlorates and its ability to form polymeric lanthanide(III) complexes make it an interesting subject for further study and potential applications in various chemical processes.
Used in Material Science:
Pyridine-4-carboxylic acid N-oxide is used in the development of new materials with unique properties. Its ability to form coordination polymers and complexes with various metals can lead to the creation of advanced materials with potential applications in various industries.

Check Digit Verification of cas no

The CAS Registry Mumber 13602-12-5 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,3,6,0 and 2 respectively; the second part has 2 digits, 1 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 13602-12:
(7*1)+(6*3)+(5*6)+(4*0)+(3*2)+(2*1)+(1*2)=65
65 % 10 = 5
So 13602-12-5 is a valid CAS Registry Number.
InChI:InChI=1/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)/p-1

13602-12-5 Well-known Company Product Price

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  • Alfa Aesar

  • (L02425)  Isonicotinic acid N-oxide, 99%   

  • 13602-12-5

  • 10g

  • 276.0CNY

  • Detail
  • Alfa Aesar

  • (L02425)  Isonicotinic acid N-oxide, 99%   

  • 13602-12-5

  • 50g

  • 783.0CNY

  • Detail
  • Aldrich

  • (187135)  IsonicotinicacidN-oxide  99%

  • 13602-12-5

  • 187135-10G

  • 390.78CNY

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13602-12-5SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name Pyridine-4-Carboxylic Acid N-Oxide

1.2 Other means of identification

Product number -
Other names Isonicotinic Acid N-Oxide

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:13602-12-5 SDS

13602-12-5Relevant articles and documents

Design, synthesis, and biological evaluation of 17-cyclopropylmethyl-3, 14β-dihydroxy-4,5α-epoxy-6β-[(4′-pyridyl)carboxamido] morphinan derivatives as peripheral selective μ opioid receptor agents

Yuan, Yunyun,Elbegdorj, Orgil,Chen, Jianyang,Akubathini, Shashidhar K.,Zhang, Feng,Stevens, David L.,Beletskaya, Irina O.,Scoggins, Krista L.,Zhang, Zhenxian,Gerk, Phillip M.,Selley, Dana E.,Akbarali, Hamid I.,Dewey, William L.,Zhang, Yan

, p. 10118 - 10129 (2012)

Peripheral selective μ opioid receptor (MOR) antagonists could alleviate the symptoms of opioid-induced constipation (OIC) without compromising the analgesic effect of opioids. However, a variety of adverse effects were associated with them, partially due to their relatively low MOR selectivity. NAP, a 6β-N-4′-pyridyl substituted naltrexamine derivative, was identified previously as a potent and highly selective MOR antagonist mainly acting within the peripheral nervous system. The noticeable diarrhea associated with it prompted the design and synthesis of its analogues in order to study its structure-activity relationship. Among them, compound 8 showed improved pharmacological profiles compared to the original lead, acting mainly at peripheral while increasing the intestinal motility in morphine-pelleted mice (ED50 = 0.03 mg/kg). The slight decrease of the ED50 compared to the original lead was well compensated by the unobserved adverse effect. Hence, this compound seems to be a more promising lead to develop novel therapeutic agents toward OIC.

Ligand-regulated assemblies of three 1D to 3D Cu(II) coordination polymers: Structural diversities and magnetic properties

Cuo, Lei-Lei,Kang, Yi-Fan,Ma, Yang-Min,Wang, Yun-Luo,Xu, Li,Zhang, Wen-Qian

, (2020)

Three structurally diverse Cu(II) coordination polymers (CPs) from one-dimension (1D) to three-dimension (3D) upon nicotinate N-oxide (NNO) and isonicotinate N-oxide (INO) ligands have been synthesized solvothermally. CP 1 [Cu3(NNO)4(OH)2(H2O)2]n based on NNO ligand displays a 1D wavy double-chain. CP 2 [Cu(INO)(OH)]n based on INO ligand possesses a 2D wavy double-sheet. CP 3 [Cu(INO)(CH3O)]n based on INO ligand exhibits a 3D framework with 1D wavy channels. Structural comparisons indicate that the position of functional group of ligand, the coordination modes of ligand, the solvent system determine these diversified CPs. And Moreover, the structural diversity of CPs 1–3 further result in their different magnetic behaviors.

Design of 3-D europium(iii)-organic frameworks based on pyridine carboxylate N-oxide and acyclic binary carboxylate: Syntheses, structures, and luminescence properties

Zhang, Lijuan,Xu, Donghua,Zhou, Yunshan,Jiang, Fei

, p. 2470 - 2478 (2010)

Four europium(iii) complexes of 3-D open frameworks [Eu2(NNO) 4(ox)(H2O)2]n (1), [Eu 2(INO)2(ox)2(H2O)2] n (2), {[Eu2(INO)2(suc)2]·2. 99H2O}n (3) and {[Eu2(suc)3(H 2O)2]·H2O}n (4) (HNNO = nicotinic acid N-oxide, H2ox = oxalic acid, HINO = isonicotinic acid, H2suc = succinic acid) have been synthesized and characterized by IR, elemental analysis, TG/DTA and single-crystal X-ray diffraction analysis. Each of the four complexes has 1-D channels, and in 3 and 4 these are filled with solvent water molecules, making them bigger than in 1 and 2, where no lattice water molecules can reside. The formation of the four 3-D europium(iii) frameworks of different molecular and crystal structures reflects the influence of the ligands' coordination modes, the length of the acyclic binary carboxylates, the ligand conformation as well as the molar ratio of reactants. At room temperature, all the complexes in the solid state exhibit typical red luminescence from Eu3+ ions, indicating effective energy transfer from the ligand to Eu3+ ion; however, their luminescence intensities are clearly different. The luminescence of 3 is the most intense due to the absence of coordinated water, while the complexes 1, 2 and 4 exhibit weaker luminescence due to oscillation of coordinated water molecules, which partially quenches their luminescence.

Preparation method of topiroxostat

-

Paragraph 0047-0051, (2021/07/28)

The invention provides a preparation method of topiroxostat, and relates to the technical field of medicine synthesis. The preparation method of the topiroxostat comprises the following steps: carrying out heat-preservation stirring reaction on 4-cyanopyridine and hydrazine hydrate in the presence of a solvent and an alkaline reagent to obtain an intermediate 1; carrying out heating stirring reaction on 4-picolinic acid in the presence of an acidic reagent and hydrogen peroxide to obtain isonicotinic acid nitrogen oxide; carrying out heat-preservation stirring reaction on the intermediate 1 and isonicotinic acid nitrogen oxide under the catalysis conditions of a solvent and a condensing agent to obtain an intermediate 3; carrying out heating stirring reaction on the intermediate 3 in the presence of a solvent and cyanide under the protection of nitrogen to obtain an intermediate 4; and carrying out reflux reaction on the intermediate 4 in the presence of an acidic reagent, cooling to room temperature, and filtering to obtain a topiroxostat solid. According to the invention, the topiroxostat is obtained through hydrazinolysis, oxidation, condensation, cyanidation and cyclization, isonicotinic acid and 4-cyanopyridine are selected as starting materials, the preparation method is low in production cost, high in yield, high in purity and few in three wastes, and the preparation method is suitable for industrial production of the topiroxostat and the intermediate thereof.

Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure-Activity Relationship, Inhibition Mechanism, Metabolism, and in Vivo Studies

Jung, Sascha,Fuchs, Natalie,Johe, Patrick,Wagner, Annika,Diehl, Erika,Yuliani, Tri,Zimmer, Collin,Barthels, Fabian,Zimmermann, Robert A.,Klein, Philipp,Waigel, Waldemar,Meyr, Jessica,Opatz, Till,Tenzer, Stefan,Distler, Ute,R?der, Hans-Joachim,Kersten, Christian,Engels, Bernd,Hellmich, Ute A.,Klein, Jochen,Schirmeister, Tanja

, p. 12322 - 12358 (2021/09/02)

Rhodesain is a major cysteine protease of Trypanosoma brucei rhodesiense, a pathogen causing Human African Trypanosomiasis, and a validated drug target. Recently, we reported the development of α-halovinylsulfones as a new class of covalent reversible cysteine protease inhibitors. Here, α-fluorovinylsulfones/-sulfonates were optimized for rhodesain based on molecular modeling approaches. 2d, the most potent and selective inhibitor in the series, shows a single-digit nanomolar affinity and high selectivity toward mammalian cathepsins B and L. Enzymatic dilution assays and MS experiments indicate that 2d is a slow-tight binder (Ki = 3 nM). Furthermore, the nonfluorinated 2d-(H) shows favorable metabolism and biodistribution by accumulation in mice brain tissue after intraperitoneal and oral administration. The highest antitrypanosomal activity was observed for inhibitors with an N-terminal 2,3-dihydrobenzo[b][1,4]dioxine group and a 4-Me-Phe residue in P2 (2e/4e) with nanomolar EC50 values (0.14/0.80 μM). The different mechanisms of reversible and irreversible inhibitors were explained using QM/MM calculations and MD simulations.

Solvent- and halide-free synthesis of pyridine-2-yl substituted ureas through facile C-H functionalization of pyridine: N -oxides

Rassadin, Valentin A.,Zimin, Dmitry P.,Raskil'dina, Gulnara Z.,Ivanov, Alexander Yu.,Boyarskiy, Vadim P.,Zlotskii, Semen S.,Kukushkin, Vadim Yu.

supporting information, p. 6630 - 6636 (2018/03/01)

A novel solvent- and halide-free atom-economical synthesis of practically useful pyridine-2-yl substituted ureas utilizes easily accessible or commercially available pyridine N-oxides (PyO) and dialkylcyanamides. The observed C-H functionalization of PyO is suitable for the good-to-high yielding synthesis of a wide range of pyridine-2-yl substituted ureas featuring electron donating and electron withdrawing, sensitive, or even fugitive functional groups at any position of the pyridine ring (63-92%; 19 examples). In the cases of 3-substituted PyO, the C-H functionalization occurs regioselectively providing a route for facile generation of ureas bearing a 5-substituted pyridine-2-yl moiety.

NON-PEPTIDYL, POTENT, AND SELECTIVE MU OPIOID RECEPTOR ANTAGONISTS

-

Page/Page column 62, (2010/08/08)

Selective, non-peptide antagonists of the ma opioid receptor { MOR) and methods of their use are provided. The antagonists may be used, for example, to identify MOR agonists in competitive binding assays, and to treat conditions related to addiction in which MOR is involved, e.g. heroin, prescription drug and alcohol addiction.

Kinetics of oxidation of nicotinic and isonicotinic acids by permanganate in acidic medium

Sharma, Ashok,Sharma, Anil K.,Gupta

experimental part, p. 649 - 653 (2010/07/05)

The most important feature of this study of the oxidation of nicotinic acid (Nic) and isonicotinic acid (Inic) by permanganate in acidic medium is the complete solution of the rate laws (A) for Nic and (B) for Inic by varying [H+] over an extended concentration range. -d[MnO4 -]/dt = {k0 K1 [H+] + k K 1 K2 [H+]2 + k3 K 1 K2 K3 [H+]3}[MnO 4-]t[Nic]0 / {1 + K1 [H+] + K1 K2 [H+]2} (A) -d[MnO4-]/dt = {k K2 [H+] + k 3 K2 K3 [H+]2} [MnO 4-]t[Inic]/{1 + K2 [H+]} (B) The relationships of the rate parameters and their values are as follows : K1 (NC5H4COO- + H+ ? HN+C5H4COO- [B]), 1.78 × 104 (30°) (Nic); K2 (HN+C 5H4COO- [B] + H+ ? HN +C5H4COOH [C]), 46.2 (30°) (Nic), 33.6 (40°) (Inic); k0 ([B] + MnO4- → products), 1.56 × 10-3 L mol-1 s-1 (30°) (Nic); k ([C] + MnO4- → products), 1.64 × 10-2 (30°) (Nic), 1.68 × 10-3 L mol -1 s-1 (40°) (Inic) and k3 K3 ([C] + HMnO4 → products), 2.02 × 10-2 (30°) (Nic), 3.2 × 10-3 L2 mol-2 s -1 (40°) (Inic). The reactivity of Nie was greater than that of Inic.

Facile, one-step production of niacin (vitamin B3) and other nitrogen-containing pharmaceutical chemicals with a single-site heterogeneous catalyst

Raja, Robert,Thomas, John Meurig,Greenhill-Hooper, Michael,Ley, Steven V.,Almeida Paz, Filipe A.

experimental part, p. 2340 - 2348 (2009/04/11)

Niacin (3-picolinic acid), which is extensively used as vitamin B 3 in foodstuffs and as a cholesterol-lowering agent, along with other oxygenated products of the picolines, 4-methylquinoline, and a variety of pyrimidines and pyridazines, may be produced in a single-step, environmentally benign fashion by combining single-site, open-structure, heterogeneous catalysts witha solid source of active oxygen, namely acetyl peroxyborate (APB), in the absence of an organic solvent. The high activities, selectivities, and the relatively mild conditions employed with this single-site heterogeneous catalyst, coupled with ease of transport, storage, and stability of the solid oxidant, augurs well for the future use of APB in conjunction with other open-structure, single-site catalysts for fine-chemical, pharmaceutical, and agrochemical applications.

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