1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈 | 1562-12-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈
• 英文名称: 1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• 英文别名: 1-amino-4,6-dimethyl-2-oxopyridine-3-carbonitrile
• CAS: 1562-12-5
• 化学式: C₈H₉N₃O
• mdl: MFCD00086187
• 分子量: 163.179
• InChiKey: IOUFHSGKGXNGDO-UHFFFAOYSA-N

物化性质

• 熔点：
  174 °C(Solv: ethanol (64-17-5))
• 沸点：
  282.5±43.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
Synonyms:

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

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Section 3. Composition/information on ingredients.
Ingredient name: 1-Amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CAS number: 1562-12-5

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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.

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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.

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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.

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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:

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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.

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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: C8H9N3O
Molecular weight: 163.2

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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.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈 在 盐酸 、 硫酸 、 sodium nitrite 作用下， 生成 4,6-二甲基-2-羟基吡啶
  参考文献：
  名称：

  Ried; Meyer, Chemische Berichte, 1957, vol. 90, p. 2841,2846

  摘要：

  DOI：
• 作为产物：
  描述：

  1,1'-{piperazine-1,4-diylbis[(Z)-methylylidenenitrilo]} bis(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile) 反应 0.25h， 生成 哌嗪 、 1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈
  参考文献：
  名称：

  有机合成中的气相热解：合成氰胺的途径

  摘要：

  热解1,7-二叔的- [（ë）-1- morpholinomethylidene] -和1,7-二- [（ë）-1-哌啶子基-亚甲基] -4,6,10,12-tetramethylamino -2,8- -dioxo-1,7-diaza-3,5,9,11-cyclododecatetraene-3,9-dicarbonitrile 提供吡啶酮 在除了对氨基氰。在另一方面，热解[1- ë - （4-（E- 3-氰基-4,6-二甲基-2-氧代吡啶-1（2H）-ylimino）甲基哌嗪-1-基]亚甲基氨基-4,6- -二甲基-2-氧代-1,2-二氢吡啶-3-甲腈 得到1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈 以及哌嗪。讨论了热解的机理以及热解底物的立体化学对热解产物性质的影响。J.杂环化​​学。（2010）。

  DOI：

  10.1002/jhet.217

文献信息

• Synthesis of 1,3,4-oxadiazolium and 1,3,4-oxadiazolo[3,2-a]pyridinium salts
  作者：G. V. Boyd、S. R. Dando

  DOI：10.1039/j39700001397

  日期：——

  is described. Numerous 3-aryl-1,3,4-oxadiazolium salts, containing a novel type of heterocyclic cation, have been prepared by the action of carboxylic anhydrides on diacylarylhydrazines in the presence of perchloric or fluoroboric acid. 1,3,4-Oxadiazolo[3,2-a]pyridinium salts are similarly formed from 1 -acylamino-2-pyridones. The stability of the salts and their i.r. and n.m.r. spectra are discussed

  已经研究了一些简单的1,3,4-恶二唑的质子化和烷基化，并描述了一种新的1,3,4-恶二唑的合成。在高氯酸或氟硼酸的存在下，通过羧酸酐对二酰基芳基肼的作用，已经制备了许多含有新型杂环阳离子的3-芳基-1,3,4-恶二唑鎓盐。类似地由1-酰基氨基-2-吡啶酮形成1,3,4-氧杂二唑[3,2- a ]吡啶鎓盐。讨论了盐的稳定性及其ir和nmr光谱。
• A New Pathway to 3-Hetaryl-2-oxo-2H-chromenes: On the Proposed Mechanisms for the Reaction of 3-Carbamoyl-2-iminochromenes with Dinucleophiles
  作者：Sergiy Kovalenko、Igor Bylov、Konstantyn Sytnik、Valentyn Chernykh、Yaroslav Bilokin

  DOI：10.3390/51001146

  日期：——

  The present account summarizes the author's studies to elucidate the mechanisms of the recently reported rearrangements resulting from inter- and/or intramolecular reactions of 2-imino-2H-chromene-3-carboxamides with different dinucleophiles.

  本报告总结了作者的研究，以阐明最近报道的由 2-亚氨基-2H-色烯-3-甲酰胺与不同双亲核试剂的分子间和/或分子内反应引起的重排机制。
• [EN] SUBSTITUTED BENZENE COMPOUNDS<br/>[FR] COMPOSÉS DE BENZÈNE SUBSTITUÉS
  申请人：EPIZYME INC

  公开号：WO2015010049A1

  公开（公告）日：2015-01-22

  The present invention relates to substituted benzene compounds. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating cancer by administering these compounds and pharmaceutical compositions to subjects in need thereof. The present invention also relates to the use of such compounds for research or other non-therapeutic purposes.

  本发明涉及取代苯化合物。本发明还涉及含有这些化合物的药物组合物以及通过向需要的受试者投予这些化合物和药物组合物来治疗癌症的方法。本发明还涉及利用这些化合物进行研究或其他非治疗目的的用途。
• Design, Synthesis, and Antimicrobial Evaluation of some Novel Pyridine, Coumarin, and Thiazole Derivatives
  作者：Rizk E. Khidre、Sameh R. El-Gogary、Mohamed S. Mostafa

  DOI：10.1002/jhet.2854

  日期：2017.7

  Treatment of 2‐cyano‐N′‐(1‐(pyridin‐2‐yl)ethylidene)acetohydrazide 1 with aromatic/heterocyclic aldehydes 2a–f gave arylidene derivatives 3a–f. Polysubstituted pyridine derivatives 4a,b were prepared either from reaction of arylidene 3a,b with malononitrile or from reaction of acetohydrazide 1 with arylidenemalononitrile 5a,b. Cyclocondensation of acetohydrazide 1 with salicylaldehyde derivatives and

  用芳族/杂环醛2a-f处理2-氰基N' -（1-（吡啶-2-基）亚乙基）乙酰肼1得到芳基衍生物3a-f。多取代的吡啶衍生物4a，b可以由亚芳基3a，b与丙二腈反应或由乙酰肼1与亚芳基丙二腈5a，b反应制备。乙酰肼1与水杨醛衍生物和乙酰丙酮的环缩合反应分别提供了吡啶-香豆素6,7和2-吡啶酮-3-腈8。此外，吡啶并噻唑13和15分别是由2-（1-（吡啶-2-基）亚乙基）肼基碳硫磺酰胺11与肼基氯和α-卤代酮反应制得的。用光谱和元素数据阐明了合成化合物的结构。研究了合成化合物的抗菌活性。
• Synthesis and anti-microbial activity of some 1- substituted amino-4,6-dimethyl-2-oxo-pyridine-3-carbonitrile derivatives
  作者：Rizk E. Khidre、Ameen A. Abu-Hashem、Mohamed El-Shazly

  DOI：10.1016/j.ejmech.2011.08.018

  日期：2011.10

  A new series of 1- substituted amino-4,6-dimethyl-2-oxo-pyridine-3-carbonitrile such as hydrazide hydrazones 3a-h; ethane-1,2-diaminopyridine 6; phthalimidopyridines 8a,b; hydrazides 10a,b; urea 11a and thiourea 11b were synthesized in a good to excellent yield in step efficient process, using 1-amino-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile (1) as a key intermediate. The antibacterial

  一类新的1-取代的氨基-4,6-二甲基-2-氧代吡啶-3-甲腈，如酰肼3a-h；乙烷-1,2-二氨基吡啶6 ; 邻苯二甲酰亚胺吡啶8a，b ; 酰肼10a，b ; 尿素11A和硫脲11B在一个良好的在步骤有效的方法高收率合成，使用1-氨基-4,6-二甲基-2-氧代-1,2-二氢吡啶-3-甲腈（1）作为关键中间体。评价了合成化合物的抗菌和抗真菌活性。获得的数据表明，大多数受试化合物均显示出抗菌和抗真菌活性，特别是化合物8a和8b显示出与众所周知的抗菌和抗真菌剂相当的作用。