3-氨基哒嗪-4-甲酸乙酯 | 716325-02-9

• 物质功能分类: 医药中间体 - 杂环化合物 - 哒嗪类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 3-氨基哒嗪-4-甲酸乙酯
• 中文别名: 3-氨基吡嗪-4-羧酸乙酯
• 英文名称: ethyl 3-aminopyridazine-4-carboxylate
• 英文别名: 3-aminopyridazine-4-carboxylic acid ethyl ester
• CAS: 716325-02-9
• 化学式: C₇H₉N₃O₂
• 分子量: 167.167
• InChiKey: NUSPBHZJUQSYQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  78.1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 3-aminopyridazine-4-carboxylate
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: Ethyl 3-aminopyridazine-4-carboxylate
CAS number: 716325-02-9

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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, refrigerated.
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: C7H9N3O2
Molecular weight: 167.2

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氨基-4-哒嗪羧酸	3-aminopyridazine-4-carboxylic acid	21141-03-7	C5H5N3O2	139.114
  ——	ethyl 6-chloro-3-((4-methoxybenzyl)amino)pyridazine-4-carboxylate	——	C15H16ClN3O3	321.763

反应信息

• 作为反应物：
  描述：

  3-氨基哒嗪-4-甲酸乙酯 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以17%的产率得到ethyl 3-amino-6-bromopyridazine-4-carboxylate
  参考文献：
  名称：

  发现 2-amino-3-amido-5-aryl-pyridines 作为高效、口服生物可利用和有效的 PERK 激酶抑制剂

  摘要：

  蛋白激酶 R (PKR) 样内质网激酶 (PERK) 是未折叠蛋白反应 (UPR) 的三种内质网 (ER) 跨膜传感器之一，可调节蛋白质合成、减轻细胞内质网应激并与肿瘤发生有关并延长癌细胞的存活时间。在这项研究中，我们报告了一系列 2-amino-3-amido-5-aryl-pyridines，我们已将其确定为有效、选择性和口服生物可利用的 PERK 抑制剂。在本文研究的系列中，化合物( 28 )a( R )-2-氨基-5-(4-(2-(3,5-二氟苯基)-2-羟基乙酰氨基)-2-乙基苯基) -N-异丙基烟酰胺已在小鼠中显示出有效的生化和细胞活性、强大的药代动力学和 70% 的口服生物利用度。鉴于这些数据，在 786-O 肾细胞癌异种移植模型中研究了该化合物 ( 28 )。我们观察到剂量依赖性、统计学上显着的肿瘤生长抑制，支持在其他机制研究中使用该工具化合物。

  DOI：

  10.1016/j.bmcl.2021.128058
• 作为产物：
  描述：

  3,6-二氯哒嗪-4-羧酸 在 4-二甲氨基吡啶 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 联硼酸频那醇酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 25.83h， 生成 3-氨基哒嗪-4-甲酸乙酯
  参考文献：
  名称：

  [EN] GSK-3 INHIBITORS
  [FR] INHIBITEURS DE GSK-3

  摘要：

  披露通常涉及到式(I)的化合物，包括它们的盐，以及使用这些化合物治疗与GSK-3相关疾病的组合物和方法。

  公开号：

  WO2018098411A1

文献信息

• [EN] PYRIDODIAZINES AS PLANT FUNGICIDES<br/>[FR] UTILISATION DE PYRIDODIAZINES COMME FONGICIDES
  申请人：SYNGENTA LTD

  公开号：WO2004056825A1

  公开（公告）日：2004-07-08

  Fungicidal compounds of general formula (1) wherein R, R<1>, R<2>, W, X, Y and Z are as defined in the specification.

  通式（1）中的真菌杀菌化合物，其中R、R1、R2、W、X、Y和Z如规范中所定义。
• Pyridodiazines as plant fungicides
  申请人：Crowley Jelf Patrick

  公开号：US20060205717A1

  公开（公告）日：2006-09-14

  Fungicidal compounds of general formula (1) wherein R, R 1 , R 2 , W, X, Y and Z are as defined in the specification.

  通式（1）中的杀真菌化合物，其中R，R1，R2，W，X，Y和Z如规范中所定义。
• FUNGICIDES
  申请人：Crowley Patrick Jelf

  公开号：US20090069333A1

  公开（公告）日：2009-03-12

  This invention relates to novel derivatives of pyridopyrazines and pyridopyridazines, to processes for preparing them, to intermediate chemicals used in their manufacture, to compositions containing them and to methods of using them to combat fungi, especially fungal infections of plants. The fungicidal compounds have the general formula (1) wherein R, R 1 , R 2 , W, X Y and Z are defined in the specification

  本发明涉及新型的吡啶并吡嗪和吡啶并吡啶衍生物，其制备方法，用于制造它们的中间化学品，包含它们的组合物和使用它们对抗真菌，特别是植物真菌感染的方法。这些杀真菌化合物的通用式为（1），其中R，R1，R2，W，X，Y和Z在说明书中有定义。
• GSK-3 inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10774086B2

  公开（公告）日：2020-09-15

  The disclosure generally relates to compounds of formula (I), including their salts, as well as compositions and methods of using the compounds to treat disorders associated with GSK-3.

  本公开内容一般涉及式（I）化合物，包括它们的盐类，以及使用这些化合物治疗与 GSK-3 相关疾病的组合物和方法。
• PYRIDODIAZINES AS PLANT FUNGICIDES
  申请人：Syngenta Limited

  公开号：EP1575948A1

  公开（公告）日：2005-09-21