2,6-二甲基-4-硝基吡啶 1-氧化物 | 4808-64-4

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 2,6-二甲基-4-硝基吡啶 1-氧化物
• 中文别名: 2,6-二甲基-4-硝基吡啶氮氧化物；2,6-二甲基-4-硝基吡啶1-氧化物
• 英文名称: 4-nitro-2,6-lutidine-1-oxide
• 英文别名: 2,6-dimethyl-4-nitropyridine N-oxide；2,6-dimethyl-4-nitropyridine 1-oxide；4-nitro-2,6-lutidine N-oxide；2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium
• CAS: 4808-64-4
• 化学式: C₇H₈N₂O₃
• mdl: MFCD00023406
• 分子量: 168.152
• InChiKey: LFPUGENPUAERSG-UHFFFAOYSA-N

物化性质

• 熔点：
  163 °C(Solv: ethanol (64-17-5))
• 沸点：
  413.8±40.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2,6-Dimethyl-4-nitropyridine N-oxide
Synonyms: 2,6-Dimethyl-4-nitropyridin-1-ium-1-olate

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 2,6-Dimethyl-4-nitropyridine N-oxide
CAS number: 4808-64-4

---

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H8N2O3
Molecular weight: 168.1

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,6-二甲基-4-硝基吡啶 1-氧化物 在 盐酸 、 三氯化磷 作用下， 以 氯仿 为溶剂， 生成 4-氯-2,6-二甲基吡啶
  参考文献：
  名称：

  Novel nevirapine-like inhibitors with improved activity against NNRTI-resistant HIV: 8-heteroarylthiomethyldipyridodiazepinone derivatives

  摘要：

  A series of 8-heteroarylthiomethyidipyridodiazepinone derivatives were prepared and evaluated for their antiviral profile against wild type virus and the important K103N/Y181C mutant as an indicator for broad activity. 2,6-Dimethylpyridine derivative 16 was found to have a good pharmacokinetic profile in spite of poor metabolic stability in rat liver microsomes. (C) 2003 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.049
• 作为产物：
  描述：

  2,6-二甲基吡啶 在 硫酸 、 双氧水 、 硝酸 、 溶剂黄146 作用下， 生成 2,6-二甲基-4-硝基吡啶 1-氧化物
  参考文献：
  名称：

  稳定且刚性的类DTPA顺磁性标签，适用于体外和原位蛋白NMR分析。

  摘要：

  对顺磁性镧系元素离子具有高结合亲和力的配体的有机合成是对蛋白质产生顺磁性效应的有效方法。高分辨率NMR光谱中显示的这些顺磁效应是蛋白质和蛋白质-配体复合物的有价值的动态和结构约束。顺磁性标签通常包含金属螯合部分和用于蛋白质修饰的反应性基团。在这里，我们报告了两个新的类似DTPA的标签，即4PS-PyDTTA和4PS-6M-PyDTTA，它们可以位点特异性地连接到具有稳定硫醚键的蛋白质上。两种蛋白质标签加合物均形成稳定的镧系元素络合物，其结合亲和力和顺磁性张量相对于吡啶中的6-甲基是可调的。与伪接触位移（PCS）相比，评估了Gd（III）配合物对蛋白质标签加合物的顺磁弛豫增强（PRE）效果，结果表明4PS-PyDTTA和4PS-6M-PyDTTA标签都是刚性的，并且存在较高的质量的PRE，对于阐明蛋白质和蛋白质-配体复合物的动力学和相互作用至关重要。我们还显示这两个标签适用于原位蛋白NMR分析。

  DOI：

  10.1007/s10858-017-0160-3

文献信息

• Chiral amine–imine ligands based on trans-2,5-disubstituted pyrrolidines and their application in the palladium-catalyzed allylic alkylation
  作者：Hongfeng Chen、James A. Sweet、Kin-Chung Lam、Arnold L. Rheingold、Dominic V. McGrath

  DOI：10.1016/j.tetasy.2009.07.010

  日期：2009.7

  moiety affords dramatic changes on the outcome of the stereochemistry. Evidence from various studies suggested that during the palladium-catalyzed allylic alkylation reaction, nucleophilic attack onto the 1,3-diphenylallyl moiety in the transition state occurs mainly trans to the pyridine ring of the less stable conformation of the palladium complexes.

  已经制备了一系列基于反式-2,5-二取代的吡咯烷和吡啶部分的胺-亚胺二齿配体。这些配体在rac-（E的钯催化的烯丙基烷基化反应中的用途报道了-1，3-二苯基丙-2-烯基乙酸酯。结果表明这些配体是反应的良好催化剂前体。配体的吡啶环上的电子修饰对反应的对映选择性没有明显影响，但对反应速率的影响很大，而吡啶或吡咯烷部分上的结构修饰对立体化学的结果产生了显着变化。从各种研究的证据表明，在钯催化的烯丙基烷基化反应过程中，亲核进攻于在过渡状态下的1,3- diphenylallyl部分主要发生反式与钯配合物的较稳定的构象的吡啶环。
• 一种用于蛋白质标记的二乙烯三胺四乙酸类顺磁探针
  申请人：南开大学

  公开号：CN106243020A

  公开（公告）日：2016-12-21

  一种用于蛋白质顺磁标记的二乙烯三胺四乙酸类顺磁探针，其化学名称为4‑苯砜基‑6‑甲基‑2‑[N,N‑二(乙二氨基)氨甲基]吡啶‑N′,N′,N″,N″‑四乙酸，化学结构式为：该探针具有八个配位点，含四个羧基、三个氮原子和一个吡啶氮，并通过吡啶环对位的苯砜基与蛋白质巯基在水溶液中的亲核取代反应进行刚性连接；所述用于蛋白质顺磁标记的二乙烯三胺四乙酸类顺磁探针直接用于蛋白质标记。本发明的优点是：该探针具有八个配位点，含四个羧基、三个氮原子和一个吡啶氮，通过苯砜基与蛋白质巯基的反应刚性连接，齿合度高、螯合性好(多个配位点)、构象单一、水溶性好，可直接用于蛋白质标记。
• [EN] ISOTHIAZOLOQUINOLONES AND RELATED COMPOUNDS AS ANTI-INFECTIVE AGENTS<br/>[FR] ANTI-INFECTIEUX A BASE D'ISOTHIAZOLOQUINOLONES ET DE SELS CORRESPONDANTS
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2005019228A1

  公开（公告）日：2005-03-03

  The invention provides compounds and salts of Formula (I) and Formula (II): which possess antimicrobial activity. The invention also provides novel synthetic intermediates useful in making compounds of Formula (I) and Formula (II). The variables A1, R2, R3, R5, R6, R7, A8 and R9 are defined herein. Certain compounds of Formula (I) and Formula (II) disclosed herein are potent and selective inhibitors of bacterial DNA synthesis and bacterial replication. The invention also provides antimicrobial compositions, including pharmaceutical compositions, containing one or more compounds of Formula (I) or Formula (II) and one or more carriers, excipients, or diluents. Such compositions may contain a compound of Formula (I) or Formula (II) as the only active agent or may contain a combination of a compound of Formula (I) or Formula (II) and one or more other active agents. The invention also provides methods for treating microbial infections in animals.

  本发明提供了具有抗菌活性的公式(I)和公式(II)的化合物及盐类：本发明还提供了用于制造公式(I)和公式(II)化合物的新的合成中间体。变量A1、R2、R3、R5、R6、R7、A8和R9在此文中定义。本文披露的某些公式(I)和公式(II)化合物是细菌DNA合成和细菌复制的强效和选择性抑制剂。本发明还提供了含有一种或多种公式(I)或公式(II)化合物以及一种或多种载体、辅料或稀释剂的抗菌组合物，包括药物组合物。这样的组合物可以只含有公式(I)或公式(II)的化合物作为唯一的活性成分，也可以含有公式(I)或公式(II)的化合物与一种或多种其他活性成分的组合。本发明还提供了用于治疗动物微生物感染的方法。
• 一种氯羟吡啶毒性杂质DCAL的制备及纯化方法
  申请人：刘磊

  公开号：CN107721915A

  公开（公告）日：2018-02-23

  本发明涉及一种氯羟吡啶毒性杂质DCAL的制备及纯化方法，属于药物标准品制备技术领域；本发明首先进行氯化反应，首先将溶剂和2,6‑二甲基‑4‑氨基吡啶溶解，然后慢慢加入氯化剂进行氯化，反应结束，反应液经中和水洗、浓缩结晶、过滤或者直接中和过滤得到DCAL的粗品；在将粗品纯化，粗品中加入乙醇和乙酸乙酯的混合溶剂，搅拌溶解，滴加石油醚析出固体，过滤，滤液浓缩降温析晶，再过滤，固体烘干得到DCAL纯品；本发明的方法反应温度低，反应时间短，反应副产物少，产物容易纯化，为兽药氯羟吡啶的杂质对照品的制备提供了便利。
• [EN] (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING<br/>[FR] DÉRIVÉS DE (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE ET COMPOSÉS ASSOCIÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE POUR LE TRAITEMENT
  申请人：COMENTIS INC

  公开号：WO2009042694A1

  公开（公告）日：2009-04-02

  The present invention provides novel beta-secretase inhibitors and methods for their use, including methods of treating of Alzheimer's disease. (Formula)

  本发明提供了新颖的β-分泌酶抑制剂及其使用方法，包括用于治疗阿尔茨海默病的方法。

表征谱图