4-(1-吡咯烷乙基)苯硼酸 | 868395-81-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 4-(1-吡咯烷乙基)苯硼酸
• 中文别名: 4-(1-吡咯烷基乙基)苯基硼酸
• 英文名称: (4-(1-(pyrrolidin-1-yl)ethyl)phenyl)boronic acid
• 英文别名: 4-(1-Pyrrolidinoethyl)phenylboronic acid；[4-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid
• CAS: 868395-81-7
• 化学式: C₁₂H₁₈BNO₂
• mdl: MFCD08059976
• 分子量: 219.091
• InChiKey: NQLHGKJEUGXKQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  43.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338+P310
• 危险品运输编号：
  1759
• 危险性描述：
  H318

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(1-Pyrrolidinoethyl)phenylboronic 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: 4-(1-Pyrrolidinoethyl)phenylboronic acid
CAS number: 868395-81-7

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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: C12H18BNO2
Molecular weight: 219.1

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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：

  4-(1-吡咯烷乙基)苯硼酸 、 1-溴-3,5-二氟苯 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 乙醇 、 水 为溶剂， 反应 0.08h， 生成 1-[1-(3',5'-difluoro-biphenyl-4-yl)-ethyl]-pyrrolidine
  参考文献：
  名称：

  Histamine-3 receptor antagonists

  摘要：

  本发明涉及根据本文所定义的式I的化合物，或其药学上可接受的盐；含有式I化合物的药物组合物；一种治疗可能通过拮抗组胺H3受体而治疗的疾病或症状的方法，该方法包括向需要这种治疗的哺乳动物施用上述式I化合物；以及一种治疗选自抑郁症、情绪障碍、精神分裂症、焦虑症、阿尔茨海默病、注意力缺陷障碍（ADD）、注意力缺陷多动障碍（ADHD）、精神障碍、睡眠障碍、肥胖、眩晕、癫痫、晕动病、呼吸道疾病、过敏、过敏引起的气道反应、过敏性鼻炎、鼻塞、过敏性充血、充血、低血压、心血管疾病、胃肠道疾病、胃肠道高低蠕动和酸性分泌的疾病或症状的方法，该方法包括向需要这种治疗的哺乳动物施用上述式I化合物。

  公开号：

  US20050245543A1
• 作为产物：
  描述：

  四氢吡咯 、 4-乙酰基苯硼酸 在 氮 作用下， 以 甲醇 为溶剂， 反应 19.0h， 生成 4-(1-吡咯烷乙基)苯硼酸
  参考文献：
  名称：

  Histamine-3 receptor antagonists

  摘要：

  本发明涉及公式I所定义的化合物或其药学上可接受的盐；含有公式I化合物的药物组合物；一种治疗通过拮抗组胺H3受体可治疗的疾病或症状的方法，该方法包括向需要此类治疗的哺乳动物给予上述公式I化合物；以及治疗选自包括抑郁症、情绪障碍、精神分裂症、焦虑症、阿尔茨海默病、注意力缺陷障碍（ADD）、多动症（ADHD）、精神疾病、睡眠障碍、肥胖症、头晕、癫痫、晕动病、呼吸系统疾病、过敏、过敏性气道反应、过敏性鼻炎、鼻塞、过敏性充血、充血、低血压、心血管疾病、胃肠道疾病、胃肠道高低运动性和酸性分泌的疾病或症状的方法，该方法包括向需要此类治疗的哺乳动物给予上述公式I化合物。

  公开号：

  US20050245543A1

文献信息

• New Pyridinones and Isoquinolinones as Inhibitors of the Bromodomain BRD9
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20180044335A1

  公开（公告）日：2018-02-15

  The present invention encompasses compounds of general formula (I) wherein the groups R 1 to R 9 , X 1 and X 2 have the meanings given in the claims and in the specification. The compounds of the invention are suitable for the treatment of diseases characterized by excessive or abnormal cell proliferation, e.g. cancer, pharmaceutical preparations containing such compounds and their uses as a medicament.

  本发明涵盖了一般式（I）的化合物，其中基团R1至R9，X1和X2的含义如权利要求和说明书中所述。本发明的化合物适用于治疗由细胞过度或异常增殖所特征化的疾病，例如癌症，含有这种化合物的制药制剂以及它们作为药物的用途。
• Probing the <i>hras</i>-1^Y i-motif with small molecules
  作者：Sara N. Journey、Stephanie L. Alden、Will M. Hewitt、Megan L. Peach、Marc C. Nicklaus、John S. Schneekloth Jr

  DOI：10.1039/c8md00311d

  日期：——

  targets for small molecules. For example, the promoter of the HRAS oncogene contains multiple G-quadruplex and i-motif structures, atypical globular folds that serve as molecular switches for gene expression. Of the two, i-motif structures are far less studied. Here, we report the first example of small organic compounds that directly interact with the hras-1Y i-motif. We use a small molecule microarray

  非 B DNA 结构代表了小分子有趣且具有挑战性的目标。例如，HRAS癌基因的启动子包含多个G-四链体和i-基序结构，非典型的球状折叠，充当基因表达的分子开关。在这两者中，i-基序结构的研究要少得多。在这里，我们报告了第一个与 hRAs-1Y i-基序直接相互作用的小有机化合物的例子。我们使用小分子微阵列筛选来识别与 hRAs-1Y i 基序结合但不与其他几种 DNA 或 RNA 二级结构结合的药物样小分子。通过表面等离子体共振发现两种不同的先导化合物 1 和 2 具有 7.4 ± 5.3 μM 和 5.9 ± 3.7 μM 的结合亲和力，通过荧光滴定发现具有类似的亲和力。建立了构效关系 (SAR)，并且 2 的两种改进类似物表现出亚微摩尔结合亲和力。两种化合物均表现出 pH 依赖性结合，表明它们仅在 i 基序正确折叠时才与 DNA 相互作用。化学位移扰动表明 1 改变了 i-motif 的结构，而