4-[(4-(叔丁氧基羰基)哌嗪-1-基)甲基]苯硼酸 | 1190095-10-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 4-[(4-(叔丁氧基羰基)哌嗪-1-基)甲基]苯硼酸
• 中文别名: 4-(4-t-BOC-哌嗪甲基)苯基硼酸；4-((4-(叔-丁氧基羰基)哌嗪-1-基)甲基)苯基硼酸
• 英文名称: (4-((4-(tert-butoxycarbonyl)piperazin-1-yl)methyl)phenyl)boronic acid
• 英文别名: [4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
• CAS: 1190095-10-3
• 化学式: C₁₆H₂₅BN₂O₄
• 分子量: 320.196
• InChiKey: MFIQWUMSXLZAIK-UHFFFAOYSA-N

物化性质

• 熔点：
  143-145 °C
• 沸点：
  462.8±55.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.42
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  73.2
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-t-BOC-Piperazinomethyl)phenylboronic acid
Synonyms: 4-((4-tert-Butoxycarbonyl)piperazin-1-yl)methyl)phenylboronic acid

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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-(4-t-BOC-Piperazinomethyl)phenylboronic acid
CAS number: 1190095-10-3

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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: C16H25BN2O4
Molecular weight: 320.2

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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-[(4-(叔丁氧基羰基)哌嗪-1-基)甲基]苯硼酸 在 盐酸 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium carbonate 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 甲醇 、 水 为溶剂， 反应 8.0h， 生成
  参考文献：
  名称：

  [EN] 3-HYDROXY-N-(3-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PHENYL)PYRROLIDINE-1-CARBOXAMIDE DERIVATIVES
  [FR] DÉRIVÉS DE 3-HYDROXY-N-(3-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL) PHÉNYL)PYRROLIDINE-1-CARBOXAMIDE

  摘要：

  本发明涉及公式(I)的化合物或其药用可接受盐，其中取代基如规范中所定义；涉及制备该化合物的中间体，包括该化合物的药物组合物以及该化合物在治疗疾病中的用途。

  公开号：

  WO2019186358A1
• 作为产物：
  描述：

  在 水 、 silica gel 作用下， 以 乙酸乙酯 为溶剂， 反应 3.0h， 以77%的产率得到4-[(4-(叔丁氧基羰基)哌嗪-1-基)甲基]苯硼酸
  参考文献：
  名称：

  通过硅胶和水有效水解有机三氟硼酸盐

  摘要：

  开发了一种使用硅胶和 H 2 O水解有机三氟硼酸盐以揭示硼酸的通用、温和且有效的方法。事实证明，该方法可以耐受各种芳基-、杂芳基-、烯基-和烷基三氟硼酸盐以及结构多样的氨甲基化有机三氟硼酸盐。正如预期的那样，由于共振稳定的二氟硼烷中间体，富电子底物比缺电子底物更容易提供相应的硼酸。开发的方法进一步扩展用于将有机三氟硼酸盐转化为相应的硼酸酯。

  DOI：

  10.1021/jo901441u

文献信息

• [EN] MERTK DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE MERTK ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2020010210A1

  公开（公告）日：2020-01-09

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用相同的方法。
• [EN] PHENOXYPYRIDINYLAMIDE DERIVATIVES AND THEIR USE IN THE TREATMENT OF PDE4 MEDIATED DISEASE STATES<br/>[FR] DÉRIVÉS DE PHÉNOXYPYRIDINYLAMIDE ET LEUR UTILISATION DANS LE TRAITEMENT D'ÉTATS PATHOLOGIQUES INDUITS PAR LA PHOSPHODIÉSTERASE 4 (PDE4)
  申请人：ASTRAZENECA AB

  公开号：WO2009144494A1

  公开（公告）日：2009-12-03

  The present invention provides a compound of a formula (I), wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a PDE4 mediated disease state.

  本发明提供了一种化合物的公式(I)，其中变量在此定义；以及制备这种化合物的方法；以及在治疗PDE4介导的疾病状态中使用这种化合物。
• 噻吩并嘧啶和呋喃并嘧啶类衍生物、其制备方 法及其在医药上的应用
  申请人：上海希迈医药科技有限公司

  公开号：CN103087077B

  公开（公告）日：2016-05-18

  本发明公开了一种噻吩并嘧啶和呋喃并嘧啶类衍生物、其制备方法及其在医药上的应用。所述的衍生物是具有通式I、通式II、通式III或通式IV的化合物：。本发明提供的噻吩并嘧啶和呋喃并嘧啶类衍生物具有明显的EGFR抑制活性，而且部分化合物对VEGFR也具有明显抑制活性，可望开发为酪氨酸激酶EGFR或/和VEGFR抑制剂，用于制备预防或治疗与表皮生长因子受体EGFR和/或血管生长因子受体VEGFR相关疾病的药物，为发展新型具有低耐药性或能缓解早期抑制剂耐药性的酪氨酸激酶抑制剂药物提供了新的发展方向和途径，具有广阔的应用前景和药用价值。
• [EN] ISOINDOLINONE AND INDAZOLE COMPOUNDS FOR THE DEGRADATION OF EGFR<br/>[FR] COMPOSÉS D'ISOINDOLINONE ET D'INDAZOLE POUR LA DÉGRADATION DE L'EGFR
  申请人：C4 THERAPEUTICS INC

  公开号：WO2021127561A1

  公开（公告）日：2021-06-24

  The invention provides compounds that degrade the epidermal growth factor receptor (EGFR) including mutant forms via the ubiquitination of the EGFR protein and subsequent proteasomal degradation. The compounds are useful for the treatment of various cancers.

  这项发明提供了通过泛素化表皮生长因子受体（EGFR）蛋白并随后的蛋白酶体降解来降解EGFR，包括突变形式的化合物。这些化合物对于治疗各种癌症是有用的。
• Discovery and Anti-Inflammatory Activity Evaluation of a Novel CDK8 Inhibitor through Upregulation of IL-10 for the Treatment of Inflammatory Bowel Disease <i>In Vivo</i>
  作者：Yaoyao Yan、Chen Xing、Yun Xiao、Xiaobao Shen、Zhaoyan Zhang、Chuanbiao He、Jing-Bo Shi、Mingming Liu、Xinhua Liu

  DOI：10.1021/acs.jmedchem.2c00356

  日期：2022.5.26

  disease (IBD). Since cyclin-dependent kinase 8 (CDK8) inhibition can upregulate IL-10 abundance in activated myeloid-derived dendritic cells, it is considered to be an effective target for IBD treatment. Here, the complete discovery process of a novel CDK8 inhibitor as an anti-inflammatory agent was described. Starting with wogonin, structure-based optimization and structure–activity relationship (SAR)

  增加抗炎细胞因子白细胞介素 10 (IL-10) 水平是抑制包括炎症性肠病 (IBD) 在内的致病性炎症进展的有前景的策略。由于细胞周期蛋白依赖性激酶 8 (CDK8) 抑制可以上调活化的髓源性树突状细胞中的 IL-10 丰度，因此它被认为是 IBD 治疗的有效靶点。在这里，描述了作为抗炎剂的新型 CDK8 抑制剂的完整发现过程。从汉黄芩素开始，全面开展基于结构的优化和构效关系（SAR）研究，然后是先导化合物85（N-（2-乙基苯基）-5-（4-（哌嗪-1-羰基）苯基）烟酰胺）被开发为一种有效的药物样 CDK8 抑制剂，可同时上调 IL-10体内和体外。此外，化合物85（CDK8 IC 50 = 56 nM，IL-10 增强率 88%）在 IBD 动物模型中表现出有效的抗炎活性。这些结果证实了某些CDK8抑制剂可用作有效的抗IBD药物。