4-(2-(二甲基氨基)乙氧基)苯基硼酸频哪醇酯 | 873078-93-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(2-(二甲基氨基)乙氧基)苯基硼酸频哪醇酯
• 中文别名: N,N-二甲基-2-(4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯氧基)乙胺
• 英文名称: N,N-dimethyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethanamine
• 英文别名: N,N-dimethyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethan-1-amine；dimethyl([2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl])amine；N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethanamine
• CAS: 873078-93-4
• 化学式: C₁₆H₂₆BNO₃
• mdl: MFCD09475840
• 分子量: 291.198
• InChiKey: JUVPIBHZWGVRFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.63
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.625
• 拓扑面积：
  30.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  | 2-8°C |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(2-(Dimethylamino)ethoxy)phenylboronic acid, pinacol ester
Synonyms: N,N-Dimethyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethanamine

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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-(2-(Dimethylamino)ethoxy)phenylboronic acid, pinacol ester
CAS number: 873078-93-4

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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: C16H26BNO3
Molecular weight: 291.2

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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-(2-(二甲基氨基)乙氧基)苯基硼酸频哪醇酯 在 盐酸 、 lithium aluminium tetrahydride 、 二(氰基苯)二氯化钯 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.34h， 生成 (Z)-5-(4-(2-(dimethylamino)ethoxy)phenyl)-4-phenyl-5-(p-tolyl)pent-4-en-1-ol hydrochloride
  参考文献：
  名称：

  Synthesis and biological evaluation of novel 4-hydroxytamoxifen analogs as estrogen-related receptor gamma inverse agonists

  摘要：

  Estrogen-related receptor gamma (ERRγ) has recently been recognized as an attractive target for treating inflammation, cancer, and metabolic disorders. Herein, we discovered and demonstrated the in vitro pharmacology as well as the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of chemical entities that could act as highly selective inverse agonists for ERRγ. The results were comparable to those for GSK5182 (4), a leading ERRγ inverse agonist ligand. Briefly, the half-maximal inhibitory concentration (IC50) range of the synthesized compounds for ERRγ was 0.1-10 μM. Impressively, compound 24e exhibited potency comparable to 4 but was more selective for ERRγ over three other subtypes: ERRα, ERRβ, and estrogen receptor α. Furthermore, compound 24e exhibited a superior in vitro ADMET profile compared to the other compounds. Thus, the newly synthesized class of ERRγ inverse agonists could be lead candidates for developing clinical therapies for ERRγ-related disorders.

  DOI：

  10.1016/j.ejmech.2016.04.076
• 作为产物：
  描述：

  4-溴苯酚 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 生成 4-(2-(二甲基氨基)乙氧基)苯基硼酸频哪醇酯
  参考文献：
  名称：

  发现具有 7H-吡咯并[2,3-d] 嘧啶支架的高效 CECR2 溴结构域抑制剂

  摘要：

  猫眼综合征染色体候选区域 2 (CECR2) 溴结构域是含 CECR2 的重塑因子 (CERF) 的一个模块，它是一种与转录控制和染色质结构调整相关的染色质重塑复合物。有效的化学探针将有助于深入了解 CECR2 BRD 的生化和药理功能。在此，我们报告了基于TP-248和 CECR2 BRD的分子对接模型，发现了一系列具有 7 H-吡咯并[2,3- d ] 嘧啶支架的 CECR2 BRD 抑制剂。该系列最有效的抑制剂，DC-CBi-22，IC 50对 CECR2 BRD 为 8.0 ± 1.4 nM，对 BPTF BRD 的选择性高达 24.9 倍。SAR根据分子对接进行了详细说明。DC-CBi-22将作为研究 CECR2 的有用化学探针。

  DOI：

  10.1016/j.bioorg.2022.105768

文献信息

• [EN] PYRAZOLOPYRIMIDIN-2-YL DERIVATIVES AS JAK INHIBITORS<br/>[FR] DÉRIVÉS DE PYRAZOLOPYRIMIDIN-2-YLE UTILISÉS COMME INHIBITEURS DE JAK
  申请人：ALMIRALL SA

  公开号：WO2015086693A1

  公开（公告）日：2015-06-18

  New pyrazolopyridmiin-2-yl derivatives are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Janus Kinases (JAK).

  新的吡唑吡啶-2-基衍生物被披露；以及它们的制备方法，包含它们的药物组合物以及它们作为Janus激酶（JAK）抑制剂在治疗中的用途。
• [EN] ALLOSTERIC EGFR INHIBITORS AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS ALLOSTÉRIQUES D'EGFR ET LEURS PROCÉDÉS D'UTILISATION
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2021096948A1

  公开（公告）日：2021-05-20

  The disclosure relates to compounds that act as allosteric inhibitors of epidermal growth factor receptor (EGFR); pharmaceutical compositions comprising the compounds; and methods of treating or preventing kinase-mediated disorders, including cancer and other proliferation diseases.

  披露涉及作为表皮生长因子受体（EGFR）变构抑制剂的化合物；包含这些化合物的药物组合物；以及治疗或预防激酶介导的疾病的方法，包括癌症和其他增殖性疾病。
• [EN] MAP4K4 INHIBITORS<br/>[FR] INHIBITEURS DE MAP4K4
  申请人：IMPERIAL INNOVATIONS LTD

  公开号：WO2019073253A1

  公开（公告）日：2019-04-18

  This invention relates to pyrrolopyrimidine comprising compounds that may be useful as inhibitors of Mitogen-activated Protein Kinase Kinase Kinase Kinase-4 (MAP4K4). The invention also relates to the use of these pyrrolopyrimidine comprising compounds, for example in a method of treatment. There are also provided processes for producing compounds of the present invention and method of their use. In particular, the present invention relates to compounds of formula (I).

  这项发明涉及含有吡咯吡嘧啶的化合物，这些化合物可能作为丝裂原活化蛋白激酶激酶激酶激酶-4（MAP4K4）的抑制剂而有用。该发明还涉及利用这些含有吡咯吡嘧啶的化合物，例如在治疗方法中的使用。还提供了生产本发明化合物的方法以及它们的使用方法。具体而言，本发明涉及式（I）的化合物。
• SUBSTITUTED PYRIDOPYRAZINES AS NOVEL SYK INHIBITORS
  申请人：Su Wei-Guo

  公开号：US20140121200A1

  公开（公告）日：2014-05-01

  Provided are pyridopyrazine compounds of formula (1), pharmaceutical compositions thereof and methods of use therefore, wherein R 1 , R 2 , R 3 , R 4 and m are as defined in the specification.

  提供了式（1）的吡啶吡嗪化合物，以及其药物组合物和使用方法，其中R1、R2、R3、R4和m如规范中所定义。
• [EN] KINASE INHIBITORS AND METHOD OF TREATING CANCER WITH SAME<br/>[FR] INHIBITEURS DE KINASES ET PROCÉDÉ DE TRAITEMENT DU CANCER AVEC CEUX-CI
  申请人：UNIV HEALTH NETWORK

  公开号：WO2010115279A1

  公开（公告）日：2010-10-14

  The invention is directed to a compound represented by the following structural formula and pharmaceutically acceptable salts thereof: Compounds represented by this structural formula are kinase inhibitors and are therefore disclosed herein for the treatment of cancer. Definitions for the variables in the structural formula are provided herein.

  这项发明涉及一种由以下结构式表示的化合物及其药用可接受的盐：由该结构式表示的化合物是激酶抑制剂，因此在此披露用于治疗癌症。结构式中变量的定义在此提供。