3,6-二氯哒嗪-4-羧酸甲酯 | 286946-24-5

• 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: 3,6-二氯哒嗪-4-羧酸甲酯
• 中文别名: 3,6-二氯吡嗪-4-羧酸甲酯；甲基 3,6-二氯哒嗪-4-羧酸乙酯
• 英文名称: methyl 3,6-dichloropyridazine-4-carboxylate
• CAS: 286946-24-5
• 化学式: C₆H₄Cl₂N₂O₂
• 分子量: 207.016
• InChiKey: LQNIJCUBJNDOHH-UHFFFAOYSA-N

物化性质

• 沸点：
  357.3±37.0 °C(Predicted)
• 密度：
  1.503±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 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：
  52.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  储存温度为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3,6-dichloro-pyridazine-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: Methyl 3,6-dichloro-pyridazine-4-carboxylate
CAS number: 286946-24-5

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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: C6H4Cl2N2O2
Molecular weight: 207.0

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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, hydrogen chloride.

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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

制备方法与用途

简介

甲基 3,6-二氯哒嗪-4-羧酸乙酯应称为3,6-二氯哒嗪-4-甲酸甲酯，是一种医药中间体。它可以由3,6‑二氯‑4‑羧基‑哒嗪与(三甲基甲硅烷基)重氮甲烷一步制备得到。

制备方法

将冷却至0℃的3,6‑二氯‑4‑羧基‑哒嗪（7.5g，38.9mmol）溶于DCM（30mL）和MeOH（10mL），然后通过注射器缓慢加入(三甲基甲硅烷基)重氮甲烷（2.0M的己烷溶液）。继续滴加直至观察到持续的黄色。完成后，真空除去溶剂，并将粗产物通过SiO₂色谱纯化，用EtOAc/己烷梯度洗脱（10至25％EtOAc），得到3,89g（86％）棕色油状的3,6-二氯哒嗪-4-甲酸甲酯。该产物在静置时固化。

反应信息

• 作为反应物：
  描述：

  3,6-二氯哒嗪-4-羧酸甲酯 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 40.0h， 生成 6-氯-3-氧代-2,3-二氢哒嗪-4-羧酸甲酯
  参考文献：
  名称：

  [EN] HETEROCYCLIC CARBOXYLIC ACID AMIDES AS PDK1 INIHIBITORS
  [FR] AMIDES D'ACIDE CARBOXYLIQUE HÉTÉROCYCLIQUES COMME INHIBITEURS DE PDK1

  摘要：

  本发明涵盖了通式（1）中的化合物，其中基团R1至R4、Qa、Qb、QH、L和n的定义如权利要求书中所述，这些化合物适用于治疗以细胞过度或异常增殖为特征的疾病，包括含有这些化合物的药物制剂以及它们作为药物的使用。

  公开号：

  WO2011131741A1
• 作为产物：
  描述：

  甲醇 、 3,6-二氯哒嗪-4-羧酸 在 三甲基硅烷化重氮甲烷 作用下， 以 正己烷 、 二氯甲烷 为溶剂， 以86%的产率得到3,6-二氯哒嗪-4-羧酸甲酯
  参考文献：
  名称：

  Non-nucleoside reverse transcriptase inhibitors

  摘要：

  式I的化合物，其中R1、R2、R3、R4、Ra、X、X1和Y如本文所定义或其药学上可接受的盐，能抑制HIV-1逆转录酶，并提供一种预防和治疗HIV-1感染以及治疗艾滋病和/或ARC的方法。本发明还涉及含有式I化合物的组合物，用于预防和治疗HIV-1感染以及治疗艾滋病和/或ARC。

  公开号：

  US20080293664A1

文献信息

• [EN] AZABICYCLIC(THIO)AMIDES AS FUNGICIDAL COMPOUNDS<br/>[FR] (THIO)AMIDES AZABICYCLIQUES EN TANT QUE COMPOSÉS FONGICIDES
  申请人：BAYER AG

  公开号：WO2021233861A1

  公开（公告）日：2021-11-25

  The present invention relates to azabicyclic (thio)amide compounds and the uses thereof for controlling phytopathogenic microorganisms such as phytopathogenic fungi. It also relates to processes and intermediates for preparing these compounds

  本发明涉及吡啶环(硫)酰胺化合物及其用途，用于控制植物病原微生物，如植物病原真菌。它还涉及制备这些化合物的过程和中间体。
• [EN] PRODRUGS OF HIV REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] PROMÉDICAMENTS D'INHIBITEURS DE TRANSCRIPTASE INVERSE DE VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2015153304A1

  公开（公告）日：2015-10-08

  Compounds of Formula I are described: wherein R1 and R2 are defined herein. The compounds of Formula I are useful in the inhibition of HIV reverse transcriptase, the prophylaxis and treatment of infection by HIV, and the prophylaxis, delay in the onset or progression, and treatment of AIDS. The compounds can be employed as ingredients in pharmaceutical compositions, optionally in combination with other antivirals, immunomodulators, antibiotics or vaccines.

  公式I的化合物被描述如下：其中R1和R2在本文中被定义。公式I的化合物在抑制HIV逆转录酶、预防HIV感染和治疗HIV感染、预防、延迟AIDS的发作或进展以及治疗AIDS方面是有用的。这些化合物可以作为药物组合物的成分，可选地与其他抗病毒药、免疫调节剂、抗生素或疫苗结合使用。
• [EN] PYRIDINONE AND PYRIDAZINONE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRIDINONE ET DE PYRIDAZINONE
  申请人：ABBOTT LAB

  公开号：WO2013185284A1

  公开（公告）日：2013-12-19

  Compounds of formula (I) wherein A1, A2, A3, A4, J, L, G, and R1 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, diabetes, obesity, cancer, and AIDS are disclosed. Pharmaceutical compositions comprising one or more compounds of formula (I) also are disclosed.

  公式（I）中A1、A2、A3、A4、J、L、G和R1的化合物，其取值符合规范中定义的任何值，以及其药学上可接受的盐，可用作治疗疾病和病况的药物，包括炎症性疾病、糖尿病、肥胖症、癌症和艾滋病。还披露了包含一个或多个公式（I）化合物的药物组合物。
• [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。
• Pyridinone and Pyridazinone Derivatives
  申请人：ABBVIE INC.

  公开号：US20130331382A1

  公开（公告）日：2013-12-12

  The present invention provides for compounds of formula (I) wherein A 1 , A 2 , A 3 , A 4 , J, and X 3 have any of the values defined therefor in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, diabetes, obesity, cancer, and AIDS. Also provided are pharmaceutical compositions comprising one or more compounds of formula I.

  本发明提供了以下式（I）的化合物 其中A 1 ，A 2 ，A 3 ，A 4 ，J和X 3 具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗疾病和病症中是有用的，包括炎症性疾病、糖尿病、肥胖症、癌症和艾滋病。还提供了包含一个或多个式I化合物的药物组合物。