3-氯-4-(吗啉-4-羰基)苯基硼酸 | 850589-49-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氯-4-(吗啉-4-羰基)苯基硼酸
• 中文别名: 3-氯-4-(吗啉-4-羰基)苯硼酸
• 英文名称: (3-chloro-4-(morpholine-4-carbonyl)phenyl)boronic acid
• 英文别名: [3-chloro-4-(morpholine-4-carbonyl)phenyl]boronic acid
• CAS: 850589-49-0
• 化学式: C₁₁H₁₃BClNO₄
• 分子量: 269.493
• InChiKey: HPRBSCDTOODIQX-UHFFFAOYSA-N

物化性质

• 熔点：
  182-186
• 沸点：
  524.9±60.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.51
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  70
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Chloro-4-(morpholinocarbonyl)phenylboronic acid
Product Name:
Synonyms: 4-(4-Borono-2-chlorobenzoyl)morpholine; (4-borono-2-chlorophenyl)(morpholin-4-yl)methanone

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
3-Chloro-4-(morpholinocarbonyl)phenylboronic acid
Ingredient name:
CAS number: 850589-49-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H13BClNO4
Molecular weight: 269.5

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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

反应信息

• 作为反应物：
  描述：

  4-(2-amino-5-bromopyrazin-3-yl)phenol 、 3-氯-4-(吗啉-4-羰基)苯基硼酸 在 四(三苯基膦)钯 碳酸氢钠 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 0.25h， 以13%的产率得到4-{3-amino-6-[3-chloro-4-(morpholin-4-ylcarbonyl)phenyl]pyrazin-2-yl}phenol
  参考文献：
  名称：

  WO2007/147874

  摘要：

  公开号：

文献信息

• [EN] QUINOLINE EZH2 INHIBITORS<br/>[FR] INHIBITEURS QUINOLÉINE D'EZH2
  申请人：BAYER PHARMA AG

  公开号：WO2017025493A1

  公开（公告）日：2017-02-16

  The present invention relates to quinolines of general formula (I) to methods for their preparation, to intermediates for their preparation, to pharmaceutical compositions comprising at least one of those compounds, and to the use thereof.

  本发明涉及通式(I)的喹啉化合物，以及其制备方法、制备中间体、包含至少一种这些化合物的药物组合物，以及它们的用途。
• [EN] AMINOPYRIDINE DERIVED COMPOUNDS AS LRRK2 INHIBITORS<br/>[FR] COMPOSÉS DÉRIVÉS DE L'AMINOPYRIDINE UTILISÉS EN TANT QU'INHIBITEURS DE LRRK2
  申请人：LUNDBECK & CO AS H

  公开号：WO2014106612A1

  公开（公告）日：2014-07-10

  The present invention is directed to aminopyridine derived compounds of formula (A). The compounds are considered useful for the treatment of diseases associated with LRRK2 such a Lewy body dementia, Parkinson's disease or cancer.

  本发明涉及公式（A）的氨基吡啶衍生物化合物。这些化合物被认为对与LRRK2相关的疾病如小体痴呆、帕金森病或癌症的治疗具有用处。
• Sulfonylated Benzothiazoles as Inhibitors of Endothelial Lipase
  作者：James A. Johnson、George Tora、Zulan Pi、Monique Phillips、Xiaohong Yin、Richard Yang、Lei Zhao、Alice Y. Chen、David S. Taylor、Michael Basso、Anne Rose、Kamelia Behnia、Joelle Onorato、Xue-Qing Chen、Lynn M. Abell、Hao Lu、Gregory Locke、Christian Caporuscio、Michael Galella、Leonard P. Adam、David Gordon、Ruth R. Wexler、Heather J. Finlay

  DOI：10.1021/acsmedchemlett.8b00424

  日期：2018.12.13

  Endothelial lipase (EL) selectively metabolizes high density lipoprotein (HDL) particles. Inhibition of EL has been shown to increase HDL concentration in preclinical animal models and was targeted as a potential treatment of atherosclerosis. We describe the introduction of an α-sulfone moiety to a benzothiazole series of EL inhibitors resulting in increased potency versus EL. Optimization for selectivity

  内皮脂肪酶（EL）选择性代谢高密度脂蛋白（HDL）颗粒。在临床前动物模型中，EL的抑制作用已显示可增加HDL浓度，并已被认为可作为动脉粥样硬化的潜在治疗方法。我们描述了将α-砜部分引入到苯并噻唑系列的EL抑制剂中，从而导致相对于EL的效力增加。选择性相对于肝脂肪酶和药代动力学特性的优化导致了24种药物的发现，该药物显示出良好的体外效能和生物利用度，但是出乎意料的是，在目标血浆暴露下，该药理模型中的HDL并未增加。
• Inhibition of bromodomain-containing protein 9 for the prevention of epigenetically-defined drug resistance
  作者：Terry D. Crawford、Steffan Vartanian、Alexandre Côté、Steve Bellon、Martin Duplessis、E. Megan Flynn、Michael Hewitt、Hon-Ren Huang、James R. Kiefer、Jeremy Murray、Christopher G. Nasveschuk、Eneida Pardo、F. Anthony Romero、Peter Sandy、Yong Tang、Alexander M. Taylor、Vickie Tsui、Jian Wang、Shumei Wang、Laura Zawadzke、Brian K. Albrecht、Steven R. Magnuson、Andrea G. Cochran、David Stokoe

  DOI：10.1016/j.bmcl.2017.05.063

  日期：2017.8

  Bromodomain-containing protein 9 (BRD9), an epigenetic “reader” of acetylated lysines on post-translationally modified histone proteins, is upregulated in multiple cancer cell lines. To assess the functional role of BRD9 in cancer cell lines, we identified a small-molecule inhibitor of the BRD9 bromodomain. Starting from a pyrrolopyridone lead, we used structure-based drug design to identify a potent

  含溴结构域的蛋白质9（BRD9）是翻译后修饰的组蛋白上乙酰化赖氨酸的表观遗传“阅读器”，在多个癌细胞系中上调。为了评估BRD9在癌细胞系中的功能作用，我们鉴定了BRD9 bromodomain的小分子抑制剂。从吡咯并吡啶酮铅开始，我们使用基于结构的药物设计来鉴定有效且高度选择性的体外工具化合物11（GNE-375）。尽管该化合物在细胞活力或基因表达分析中显示出最小的影响，但在防止用EGFR抑制剂治疗的EGFR突变PC9细胞中出现耐药性群体方面显示出显着的效力。这种耐受性与表观遗传状态的改变有关，11降低了BRD9与染色质的结合，这与ALDH1A1的表达降低有关，ALDH1A1是以前显示出对药物耐受性很重要的基因。因此，BRD9抑制剂可用于预防表观遗传学上定义的耐药性。
• Aminopyridine Derived Compounds as LRRK2 Inhibitors
  申请人：H. Lundbeck A/S

  公开号：US20160184317A1

  公开（公告）日：2016-06-30

  The present invention is directed to aminopyridine derived compounds of formula (A) The compounds are considered useful for the treatment of diseases associated with LRRK2 such a Lewy body dementia, Parkinson's disease or cancer.

  本发明涉及公式（A）的氨基吡啶衍生物化合物。这些化合物被认为对于与LRRK2相关的疾病的治疗是有用的，例如Lewy体痴呆症、帕金森病或癌症。