3-哒嗪酮-6-甲酸乙酯 | 63001-31-0

• 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-哒嗪酮-6-甲酸乙酯
• 中文别名: 1,6-二氢-6-氧代-3-吡嗪羧酸乙酯；6-羟基哒嗪-3-羧酸乙脂
• 英文名称: ethyl 1,6-dihydro-6-oxopyridazine-3-carboxylate
• 英文别名: ethyl 6-oxo-1,6-dihydropyridazine-3-carboxylate；ethyl 3-pyridazinone-6-carboxylate；6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid ethyl ester；6-Oxo-1,6-dihydro-pyridazin-3-carbonsaeure-aethylester；3-Pyridazon-6-carbonsaeure-ethylester；6-Pyridazon-3-carbonsaeure-ethylester；Ethyl 6-hydroxypyridazine-3-carboxylate；ethyl 6-oxo-1H-pyridazine-3-carboxylate
• CAS: 63001-31-0
• 化学式: C₇H₈N₂O₃
• mdl: MFCD00160459
• 分子量: 168.152
• InChiKey: PNZFPPKCYNMOSA-UHFFFAOYSA-N

物化性质

• 熔点：
  127-128 °C
• 密度：
  1.33

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.285
• 拓扑面积：
  67.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H320,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 6-oxo-1,6-dihydropyridazine-3-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 6-oxo-1,6-dihydropyridazine-3-carboxylate
CAS number: 63001-31-0

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H8N2O3
Molecular weight: 168.2

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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：

  3-哒嗪酮-6-甲酸乙酯 在 一水合肼 作用下， 生成 6-氧代-1,6-二氢-3-哒嗪甲酰肼
  参考文献：
  名称：

  Satoda et al., Yakugaku Kenkyu, 1956, vol. 28, p. 609,611, 612

  摘要：

  DOI：
• 作为产物：
  描述：

  alpha-酮戊二酸 在 盐酸 、 溴 、 溶剂黄146 、 sodium hydroxide 、 硫酸肼 作用下， 以 水 为溶剂， 反应 14.0h， 生成 3-哒嗪酮-6-甲酸乙酯
  参考文献：
  名称：

  开发哒嗪-3-羧酰胺作为CB2激动剂：设计，合成，结构-活性关系和对接研究

  摘要：

  在这里，我们描述了通过支架跳跃和生物等排策略的组合，将一系列哒嗪-3-羧酰胺设计和合成为CB2选择性激动剂。通过钙动员测定法对化合物的潜在活性进行评估。在测试的衍生物中，这些化合物中超过一半的化合物表现出中等至有效的CB2激动剂活性。六种化合物的EC 50值低于35 nM，几种衍生物在CB2受体上的效力和选择性也大大高于CB1受体。具体而言，化合物26显示出最高的CB2激动剂活性（EC 50 ＝ 3.665±0.553nM）和对CB1的显着选择性（选择性指数＞ 2729）。此外，与GW842166X相比，一些代表性化合物的logPs被测量为显示出明显降低的值。此外，进行了对接仿真以解释该系列的交互模式。

  DOI：

  10.1016/j.ejmech.2017.05.060

文献信息

• [EN] HETEROARYL PIPERIDINE ETHER ALLOSTERIC MODULATORS OF THE M4 MUSCARINIC ACETYLCHOLINE RECEPTOR<br/>[FR] MODULATEURS ALLOSTÉRIQUES D'ÉTHER DE PIPÉRIDINE D'HÉTÉROARYLE DU RÉCEPTEUR DE L'ACÉTYLCHOLINE MUSCARINIQUE M4
  申请人：MERCK SHARP & DOHME

  公开号：WO2018118734A1

  公开（公告）日：2018-06-28

  The present invention is directed to heteroarylpiperidine ether compounds which are allosteric modulators of the M4 muscarinic acetylcholine receptor. The present invention is also directed to uses of the compounds described herein in the potential treatment or prevention of neurological and psychiatric disorders and diseases in which M4 muscarinic acetylcholine receptors are involved. The present invention is also directed to compositions comprising these compounds. The present invention is also directed to uses of these compositions in the potential prevention or treatment of such diseases in which M4 muscarinic acetylcholine receptors are involved.

  本发明涉及异芳基哌啶醚化合物，其为M4肌氨酸乙酰胆碱受体的变构调节剂。本发明还涉及所述化合物在潜在的治疗或预防M4肌氨酸乙酰胆碱受体参与的神经和精神障碍和疾病中的用途。本发明还涉及包含这些化合物的组合物。本发明还涉及这些组合物在潜在的预防或治疗M4肌氨酸乙酰胆碱受体参与的疾病中的用途。
• 哒嗪类衍生物及其制备方法和用途
  申请人：浙江大学

  公开号：CN106187910A

  公开（公告）日：2016-12-07

  本发明提供一种哒嗪类衍生物及其药学上可接受的盐或水合物。本发明提供的化合物是新型大麻素II型受体CB2的活性配体，该类化合物及其药学上可接受的盐或水合物对人源大麻受体CB2普遍表现出较高的钙流活性及很好的选择性。本发明的化合物是大麻受体CB2的特异性激动剂，可用于治疗、预防和抑制由CB2受体介导的疾病。所述化合物I具有如下通式：
• [EN] TETRAHYDROBENZAZEPINES AS ANTAGONISTS AND/OR REVERSE AGONISTS OF THE HISTAMINE H 3 RECEPTOR<br/>[FR] TETRAHYDROBENZAZEPINES UTILISEES COMME ANTAGONISTES ET/OU AGONISTES INVERSES DU RECEPTEUR H3 DE L'HISTAMINE
  申请人：GLAXO GROUP LTD

  公开号：WO2006018260A1

  公开（公告）日：2006-02-23

  The present invention relates to novel benzazepine derivatives having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型苯并哌啶衍生物，其制备方法，含有它们的组合物，以及它们在治疗神经和精神疾病中的用途。
• Fused pyridazinoquinazolone derivatives as neurotrophic agents
  申请人：Warner Lambert Company

  公开号：US05340808A1

  公开（公告）日：1994-08-23

  Fused pyridazinoquinazoline compounds, salts thereof, methods of production, intermediates in their production, pharmaceutical compositions containing said compounds and methods for treating neurodegenerative disorders using said compositions are disclosed.

  本发明涉及熔合的吡啶并喹唑啉化合物、其盐、生产方法、生产中间体、含有该化合物的制药组合物以及使用该组合物治疗神经退行性疾病的方法。
• TETRAHYDROBENZAZEPINES AS ANTAGONISTS AND/OR REVERSE AGONISTS OF THE HISTAMINE H3 RECEPTOR
  申请人：Parr Allan Christopher

  公开号：US20070208005A1

  公开（公告）日：2007-09-06

  The present invention relates to novel benzazepine derivatives having pharmaceutical activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及具有药理活性的新型苯并氮杂环衍生物，其制备方法，包含它们的组合物以及它们在神经系统和精神障碍治疗中的应用。