2,4-双(三氟甲基)苯硼酸频哪醇酯 | 1150114-76-3

• 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: 2,4-双(三氟甲基)苯硼酸频哪醇酯
• 中文别名: 4-(4-Boc-哌嗪-1-羰基)苯硼酸；4-(4-(叔-丁氧基羰基)哌嗪-1-羰基)苯基硼酸
• 英文名称: (4-(4-(tert-butoxycarbonyl)piperazine-1-carbonyl)phenyl)boronic acid
• 英文别名: 4-(4-BOC-Piperazine-1-carbonyl)phenylboronic acid；[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]boronic acid
• CAS: 1150114-76-3
• 化学式: C₁₆H₂₃BN₂O₅
• 分子量: 334.18
• InChiKey: LJJBJECKHAIPNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.06
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  90.3
• 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：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(4-BOC-Piperazine-1-carbonyl)phenylboronic acid
Synonyms: 4-(4-(Tert-butoxycarbonyl)piperazine-1-carbonyl)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-BOC-Piperazine-1-carbonyl)phenylboronic acid
CAS number: 1150114-76-3

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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: C16H23BN2O5
Molecular weight: 334.2

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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：

  2,4-双(三氟甲基)苯硼酸频哪醇酯 在 盐酸 、 potassium phosphate 、 四(三苯基膦)钯 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 31.5h， 生成 C₂₄H₂₃N₃O₃
  参考文献：
  名称：

  通过上调 IL-10 治疗炎症性肠病的新型 CDK8 抑制剂的发现和抗炎活性评估

  摘要：

  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。

  DOI：

  10.1021/acs.jmedchem.2c00356
• 作为产物：
  描述：

  4-羧基苯硼酸频那醇酯 在 sodium periodate 、 ammonium acetate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 18.0h， 生成 2,4-双(三氟甲基)苯硼酸频哪醇酯
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS AND COMPOSITIONS FOR INHIBITION OF FASN
  [FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS POUR L'INHIBITION DE FASN

  摘要：

  本发明涉及用于抑制FASN的化合物和组合物，其合成、应用和解毒剂。本发明的一个示例化合物如下所示：

  公开号：

  WO2014164749A1

文献信息

• 4,6-双取代吡啶[3,2-d]嘧啶类化合物及其制 备和应用
  申请人：沈阳药科大学

  公开号：CN110903286B

  公开（公告）日：2021-09-24

  本发明属于医药技术领域，具体涉及4,6‑双取代吡啶[3,2‑d]嘧啶类化合物及其药学上可接受的盐，化合物的制备方法，以该化合物为活性成分的药物组合物，以及在制备MNK抑制剂及其用于治疗和/或预防各种癌症和/或代谢性疾病的药物中的用途。本发明涉及式Ⅰ、Ⅱ、Ⅲ或、Ⅳ所示的化合物、及其药学上可接受的盐、水合物、溶剂化物、代谢化物：其中，各变量如权利要求和说明书所述。
• NOVEL COMPOUNDS AND COMPOSITIONS FOR INHIBITION OF FASN
  申请人：FORMA THERAPEUTICS, INC.

  公开号：US20160002188A1

  公开（公告）日：2016-01-07

  The present invention relates to compounds and composition for inhibition of FASN, their synthesis, applications, and antidotes. An illustrative compound of the invention is shown below:

  本发明涉及用于抑制FASN的化合物和组合物，它们的合成，应用和解毒剂。本发明的一个示例化合物如下所示：
• Synthesis of <i>N</i>‐Acylsulfenamides from (Hetero)Aryl Iodides and Boronic Acids by One‐Pot Sulfur‐Arylation and Dealkylation
  作者：Nathaniel S. Greenwood、Nicholas P. Cerny、Anthony P. Deziel、Jonathan A. Ellman

  DOI：10.1002/anie.202315701

  日期：2024.1.15

  general one-pot approach for the synthesis of N-acylsulfenamides from commercially abundant (hetero)aryl iodides and boronic acids is reported. Broad scope and high functional group compatibility were observed including for late-stage incorporation of sulfenamide functionality in complex drugs and drug precursors. Sulfur-functionalization then enables the synthesis of diverse, medicinally relevant

  报道了一种从商业丰富的（杂）芳基碘化物和硼酸合成 N-酰基次磺酰胺的通用一锅法。观察到广泛的范围和高官能团相容性，包括在复杂药物和药物前体中掺入次磺酰胺官能团的后期。然后，硫官能化能够合成多种多样的、医学相关的高氧化态硫药效团。
• Chemoselective Primary Amination of Aryl Boronic Acids by P^III/P^V═O-Catalysis: Synthetic Capture of the Transient Nef Intermediate HNO
  作者：Seung Youn Hong、Alexander T. Radosevich

  DOI：10.1021/jacs.2c02922

  日期：2022.5.25