3,6 - 二甲氧基哒嗪-4-硼酸 | 1015480-87-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,6 - 二甲氧基哒嗪-4-硼酸
• 中文别名: 3,6-二甲氧基哒嗪-4-硼酸；3,6-二甲氧基l吡嗪-4-硼酸
• 英文名称: (3,6-dimethoxypyridazin-4-yl)boronic acid
• 英文别名: 3,6-dimethoxylpyridazine-4-boronic acid
• CAS: 1015480-87-1
• 化学式: C₆H₉BN₂O₄
• mdl: MFCD10700157
• 分子量: 183.959
• InChiKey: ZMMDVCDFKFTXIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.11
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  84.7
• 氢给体数：
  2
• 氢受体数：
  6

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: 3,6-Dimethoxylpyridazine-4-boronic acid
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: 3,6-Dimethoxylpyridazine-4-boronic acid
CAS number: 1015480-87-1

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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: C6H9BN2O4
Molecular weight: 184.0

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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.

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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：

  3,6 - 二甲氧基哒嗪-4-硼酸 以 1,4-二氧六环 为溶剂， 生成 7-(3,6-Dimethoxy-pyridazin-4-yl)-2-(2-quinolin-2-yl-ethyl)-2,3-dihydro-isoindol-1-one
  参考文献：
  名称：

  NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A

  摘要：

  本发明涉及新型的氨基甲酸酰胺化合物、含有它们的药物组合物及其在治疗中的应用。这些化合物具有宝贵的治疗特性，特别适用于治疗或控制神经疾病和精神疾病，用于改善与这些疾病相关的症状，并用于降低这些疾病的风险。

  公开号：

  US20130005705A1
• 作为产物：
  描述：

  3,6-二甲氧基吡嗪 在 正丁基锂 、 二异丙胺 、 硼酸三异丙酯 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 2.0h， 以7.78 g的产率得到3,6 - 二甲氧基哒嗪-4-硼酸
  参考文献：
  名称：

  通过钯催化交叉偶联方法官能化的杂芳基哒嗪和Pyridazin-3（2 H）-一衍生物

  摘要：

  描述了一种用于合成功能化哒嗪基硼酸/酯的通用方法，该方法涉及定向的邻位金属化（D o M）硼化方案（方案1和2）。介绍了钯键与芳基/杂芳基卤化物交叉偶联中C-B键反应性的全面研究。尽管在某些情况下已观察到竞争的原去硼化反应，但芳基-/杂芳基哒嗪的合成产率（通常为40-75％）获得了。哒嗪3（2 H）的衍生物，包括4，6-二芳基/杂芳基衍生物，已通过相应的3-甲氧基哒嗪以简单的方法得到（方案3和4）。报道了芳基-/杂芳基哒嗪和衍生的哒嗪-3（2 H）-one衍生物的几种X射线晶体结构。这些多环系统在当代N杂环化学中引起了极大的兴趣。

  DOI：

  10.1021/jo702420q

文献信息

• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：MISSION THERAPEUTICS LTD

  公开号：WO2016046530A1

  公开（公告）日：2016-03-31

  The present invention relates to novel compounds and methods for the manufacture of inhibitors of deubiquitylating enzymes (DUBs). In particular, the invention relates to the inhibition of ubiquitin C-terminal hydrolase L1 (UCHL1). The invention further relates to the use of DUB inhibitors in the treatment of cancer and other indications. Compounds of the invention include compounds having the formula (I) or a pharmaceutically acceptable salt thereof, wherein R1 to R8 are as defined herein.

  本发明涉及新型化合物和制备去泛素化酶（DUBs）抑制剂的方法。具体而言，本发明涉及抑制泛素C端水解酶L1（UCHL1）。本发明进一步涉及在癌症和其他适应症治疗中使用DUB抑制剂。本发明的化合物包括具有式（I）或其药用可接受盐的化合物，其中R1至R8如本文所定义。
• [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING INFLAMMATORY DISEASES<br/>[FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET MÉTHODES À UTILISER DANS LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：EUROSCREEN SA

  公开号：WO2015078949A1

  公开（公告）日：2015-06-04

  The present invention is directed to compounds of formula (I), useful in treating and/or preventing inflammatory diseases.

  本发明涉及一种化合物，其化学式为(I)，用于治疗和/或预防炎症性疾病。
• Virtual Fragment Screening Identification of a Quinoline-5,8-dicarboxylic Acid Derivative as a Selective JMJD3 Inhibitor
  作者：Assunta Giordano、Federica del Gaudio、Catrine Johansson、Raffaele Riccio、Udo Oppermann、Simone Di Micco

  DOI：10.1002/cmdc.201800198

  日期：2018.6.20

  The quinoline‐5,8 dicarboxylic acid scaffold has been identified by a fragment‐based approach as new potential lead compound for the development of JMJD3 inhibitors. Among them, 3‐(2,4‐dimethoxypyrimidin‐5‐yl)quinoline‐5,8‐dicarboxylic acid (compound 3) shows low micromolar inhibitory activity against Jumonji domain‐containing protein 3 (JMJD3). The experimental evaluation of inhibitory activity against

  喹啉5,8二羧酸支架已被基于片段的方法鉴定为开发JMJD3抑制剂的新的潜在先导化合物。其中，3-（2,4-二甲氧基嘧啶-5-基）喹啉-5,8-二羧酸（化合物3）对含有Jumonji域的蛋白3（JMJD3）的微摩尔抑制活性较低。对JMJD3的七个相关同工型的抑制活性的实验评估突显了对目标生物学靶标的前所未有的选择性。
• 3-AMINO-PYRIDINES AS GPBAR1 AGONISTS
  申请人：Bissantz Caterina

  公开号：US20120232051A1

  公开（公告）日：2012-09-13

  This invention relates to novel 3-aminopyridines of the formula wherein B 1 , B 2 and R 1 to R 6 are as defined in the description and in the claims, as well as pharmaceutically acceptable salts thereof. These compounds are GPBAR1 agonists and can be used as medicaments for the treatment of diseases such as type II diabetes.

  这项发明涉及以下结构的新型3-氨基吡啶： 其中B1、B2和R1至R6如描述和索赔中所定义，并且其药学上可接受的盐。这些化合物是GPBAR1激动剂，可用作治疗诸如2型糖尿病等疾病的药物。
• 6-Substituted Hexamethylene Amiloride (HMA) Derivatives as Potent and Selective Inhibitors of the Human Urokinase Plasminogen Activator for Use in Cancer
  作者：Benjamin J. Buckley、Ashraf Aboelela、Elahe Minaei、Longguang X. Jiang、Zhihong Xu、Umar Ali、Karen Fildes、Chen-Yi Cheung、Simon M. Cook、Darren C. Johnson、Daniel A. Bachovchin、Gregory M. Cook、Minoti Apte、Mingdong Huang、Marie Ranson、Michael J. Kelso

  DOI：10.1021/acs.jmedchem.8b00838

  日期：2018.9.27

  of amiloride. Reductions in lung metastases were demonstrated for two analogs in a late-stage experimental mouse metastasis model, and one analog completely inhibited formation of liver metastases in an orthotopic xenograft mouse model of pancreatic cancer. The results support further evaluation of 6-substituted HMA derivatives as uPA-targeting anticancer drugs.

  转移是大多数（约90％）恶性肿瘤的死亡原因。口服保钾利尿剂阿米洛利及其5取代衍生物5 -N，N据报道，在多种体外和动物模型中，（六亚甲基）阿米洛利（HMA）显示出强大的抗肿瘤/转移作用。这些作用可能至少部分是由于抑制了尿激酶纤溶酶原激活剂（uPA），尿激酶纤溶酶原激活剂（uPA）是细胞侵袭和转移的关键蛋白酶决定因素。这项研究报告发现了6个取代的HMA类似物，这些类似物显示出对uPA的纳摩尔效价，对相关胰蛋白酶样丝氨酸蛋白酶的高选择性以及对上皮钠通道（ENaC），阿米洛利的利尿剂和抗钾尿素靶标的最小抑制作用。在晚期实验性小鼠转移模型中证明了两种类似物的肺转移减少，而在胰腺癌的原位异种移植小鼠模型中，一种类似物完全抑制了肝转移的形成。