6-氧代-1,6-二氢哒嗪-3-甲酸甲酯 | 63001-30-9

• 物质功能分类: 医药中间体 - 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: 6-氧代-1,6-二氢哒嗪-3-甲酸甲酯
• 中文别名: 甲基6-氧代-1,6-二氢吡嗪-3-羧酸
• 英文名称: methyl 6-oxo-1H-pyridazine-3-carboxylate
• 英文别名: methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate；6-oxo-1,6-dihydropyridazine-3-carboxylic acid methyl ester
• CAS: 63001-30-9
• 化学式: C₆H₆N₂O₃
• mdl: MFCD08166726
• 分子量: 154.125
• InChiKey: REYKVZJYIFOXTI-UHFFFAOYSA-N

物化性质

• 熔点：
  188 °C
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 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,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-hydroxypyridazine-6-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: Methyl 3-hydroxypyridazine-6-carboxylate
CAS number: 63001-30-9

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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: C6H6N2O3
Molecular weight: 154.1

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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：

  6-氧代-1,6-二氢哒嗪-3-甲酸甲酯 在 三氯氧磷 作用下， 以 neat (no solvent) 为溶剂， 反应 2.0h， 以75%的产率得到6-氯哒嗪-3-甲酸甲酯
  参考文献：
  名称：

  小分子TGFβR1抑制剂BMS-986260的可扩展合成方法的开发

  摘要：

  开发了可扩展的小分子TGFβR1抑制剂BMS-986260（1）的途径。这种替代方法避免了通过柱色谱法纯化中间体的问题，并提供了获取多千克量的关键中间体6的途径。对API的其他片段（TosMIC 10）的合成方法的安全性进行了严格评估，并成功证明了其大规模合成的可靠过程。

  DOI：

  10.1021/acs.oprd.0c00232
• 作为产物：
  描述：

  methyl 6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylate 在 吡啶 、 manganese(IV) oxide 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以58%的产率得到6-氧代-1,6-二氢哒嗪-3-甲酸甲酯
  参考文献：
  名称：

  脂肪酸酰胺水解酶α-酮杂环抑制剂中心杂环的优化。

  摘要：

  描述了基于恶唑 2 (OL-135) 的一系列精制 α-酮杂环的合成和评估，其中包含在带有一组关键添加取代基的中心杂环中的系统变化。中心杂环的性质，即使在本文探讨的系统和轻微扰动中，也会显着影响抑制剂活性：1,3,4-恶二唑和 1,2,4-恶二唑 9 > 四唑，异构体 1,2,4-恶二唑 10, 1,3,4-噻二唑 > 恶唑，包括 2 > 1,2-二嗪 > 噻唑 > 1,3,4-三唑。在这些趋势中最明显的是观察到在位置 4（恶唑编号，N > O > CH）引入额外的杂原子会显着增加活性，这可能归因于 FAAH 活性位点的不稳定空间相互作用减少。添加的显示明确趋势的杂环取代基可用于增强抑制剂效力，更重要的是增强抑制剂选择性。本文举例说明的这些趋势来自 FAAH 活性的增强和对竞争性脱靶酶的结合亲和力的同时破坏。

  DOI：

  10.1021/jm800136b

文献信息

• 三唑并哒嗪类衍生物、其制备方法、药物组合物和用途
  申请人：上海赛默罗生物科技有限公司

  公开号：CN112979655A

  公开（公告）日：2021-06-18

  本发明涉及三唑并哒嗪类衍生物、其制备方法、药物组合物和用途。本发明提供一种通式(I)所示的化合物、其顺反异构体、其对映异构体、其非对映异构体、其外消旋体、其溶剂合物、其水合物或其药学上可以接受的盐或其前体药物，其制备方法，含有该化合物的药物组合物以及所述化合物作为α5‑GABAA受体调节剂的用途，其中R1，R2和Z如说明书中所定义。
• TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：US20160376283A1

  公开（公告）日：2016-12-29

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as TBK/IKKε inhibitors.

  本发明涉及式I化合物及其药用可接受的组合物，用作TBK/IKKε抑制剂。
• [EN] SSAO INHIBITORS AND USE THEREOF<br/>[FR] INHIBITEURS DE SSAO ET LEUR UTILISATION
  申请人：ECCOGENE SHANGHAI CO LTD

  公开号：WO2021083209A1

  公开（公告）日：2021-05-06

  Provided are a compound of formula (I') or (I), a pharmaceutically acceptable salt, hydrate, solvate, prodrug, stereoisomer, or tautomer thereof, which modulates the activity of SSAO, a pharmaceutical composition comprising a compound of formula (I') or (I), and a method of treating or preventing a disease in which SSAO plays a role.

  提供了一个化合物的公式(I')或(I)，其药用盐、水合物、溶剂合物、前药、立体异构体或互变异构体，该化合物调节SSAO的活性，一种包括化合物的药物组合物的公式(I')或(I)，以及一种治疗或预防SSAO在其中发挥作用的疾病的方法。
• [EN] COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS
  申请人：YUMANITY THERAPEUTICS INC

  公开号：WO2020198026A1

  公开（公告）日：2020-10-01

  The present invention features compounds useful in the treatment of neurological disorders and primary brain cancer. The compounds of the invention, alone or in combination with other pharmaceutically active agents, can be used for treating or preventing neurological disorders and primary brain cancer.

  本发明涉及对神经系统疾病和原发性脑癌治疗中有用的化合物。本发明的化合物，单独或与其他药用活性剂结合使用，可用于治疗或预防神经系统疾病和原发性脑癌。
• [EN] 6-HETEROARYLOXY BENZIMIDAZOLES AND AZABENZIMIDAZOLES AS JAK2 INHIBITORS<br/>[FR] 6-HÉTÉROARYLOXY BENZIMIDAZOLES ET AZABENZIMIDAZOLES EN TANT QU'INHIBITEURS DE JAK2
  申请人：AJAX THERAPEUTICS INC

  公开号：WO2021226261A1

  公开（公告）日：2021-11-11

  The present disclosure provides 6-heteroaryloxy benzimidazole and azabenzimidazole compounds and compositions thereof useful for inhibiting JAK2.

  本公开提供了6-杂芳氧基苯并咪唑和氮杂苯并咪唑化合物及其组合物，用于抑制JAK2。