3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯 | 883738-27-0

• 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-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯
• 中文别名: 3-(4-甲基-1-哌嗪甲基)苯硼酸频那醇酯；3-(4-甲基-1-哌嗪甲基)苯硼酸频呐醇酯；3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯,97；3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯,97%
• 英文名称: 1-methyl-4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine
• 英文别名: 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
• CAS: 883738-27-0
• 化学式: C₁₈H₂₉BN₂O₂
• mdl: MFCD09266181
• 分子量: 316.251
• InChiKey: PESZAXRJFGLGTR-UHFFFAOYSA-N

物化性质

• 熔点：
  46 °C
• 沸点：
  420.7±35.0 °C(Predicted)
• 密度：
  1.06±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  3.59
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  24.9
• 氢给体数：
  0
• 氢受体数：
  4

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：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid, pinacol ester
Synonyms: 1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine

---

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
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 3-((4-Methylpiperazin-1-yl)methyl)phenylboronic acid, pinacol ester
CAS number: 883738-27-0

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels, refrigerated.

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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.

---

Section 9. Physical and chemical properties
Appearance: Not specified
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C18H29BN2O2
Molecular weight: 316.2

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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.

---

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：

  3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 1.0h， 生成 2-methyl-5-{3-[(4-methylpiperazin-1-yl)methyl]phenyl}-6-(2-phenoxyphenyl)pyridazin-3(2H)-one trifluoroacetate
  参考文献：
  名称：

  [EN] PYRIDINONE AND PYRIDAZINONE DERIVATIVES
  [FR] DÉRIVÉS DE PYRIDINONE ET DE PYRIDAZINONE

  摘要：

  公式（I）中A1、A2、A3、A4、J、L、G和R1的化合物，其取值符合规范中定义的任何值，以及其药学上可接受的盐，可用作治疗疾病和病况的药物，包括炎症性疾病、糖尿病、肥胖症、癌症和艾滋病。还披露了包含一个或多个公式（I）化合物的药物组合物。

  公开号：

  WO2013185284A1
• 作为产物：
  描述：

  3-羟甲基苯硼酸 在 [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 sodium carbonate 、 双(2-二苯基磷苯基)醚 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 甲苯 为溶剂， 反应 26.0h， 生成 3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯
  参考文献：
  名称：

  Synthesis of Amines with Pendant Boronic Esters by Borrowing Hydrogen Catalysis

  摘要：

  Amine alkylation reactions of alcohols have been performed in the presence of boronic ester groups to provide products which are known to have use as molecular sensors. The boronic ester moiety could be present in either the alcohol or amine starting material and was not compromised in the presence of a ruthenium catalyst.

  DOI：

  10.1021/ol402271a

文献信息

• [EN] HETEROARYL COMPOUNDS AND THEIR USE AS MER INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROARYLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE MER
  申请人：DONG A SOCIO HOLDINGS CO LTD

  公开号：WO2018071343A1

  公开（公告）日：2018-04-19

  Compounds of formula (I) [Formula should be inserted here] and a pharmaceutically acceptable salt thereof, wherein A, R1, R2, R3, R4, R5, R6, R7, R24, X, L, n and p are as defined in the specification, are useful for treating or preventing Mer tyrosine kinase receptor modulated disease or conditions. Also described are pharmaceutical compositions of compounds of formula (I), and methods for using such compounds and compositions.

  式(I)的化合物及其药学上可接受的盐，其中A、R1、R2、R3、R4、R5、R6、R7、R24、X、L、n和p如规范中定义的那样，可用于治疗或预防Mer酪氨酸激酶受体调节的疾病或症状。还描述了式(I)的化合物的药物组合物，以及使用这些化合物和组合物的方法。
• Bis(het)aryl-1,2,3-triazole quinuclidines as α7 nicotinic acetylcholine receptor ligands: Synthesis, structure affinity relationships, agonism activity, [18F]-radiolabeling and PET study in rats
  作者：Aziz Ouach、Johnny Vercouillie、Emilie Bertrand、Nuno Rodrigues、Frederic Pin、Sophie Serriere、Liliana Boiaryna、Agnes Chartier、Nathalie Percina、Pakorn Tangpong、Zuhal Gulhan、Celine Mothes、Jean-Bernard Deloye、Denis Guilloteau、Guylene Page、Franck Suzenet、Frederic Buron、Sylvie Chalon、Sylvain Routier

  DOI：10.1016/j.ejmech.2019.06.049

  日期：2019.10

  and nine of them exhibited Ki values below nanomolar concentrations. The best scores were always obtained when the 5-phenyl-2-thiophenyl core was attached to the triazole. The selectivity of these compounds towards the nicotinic α4β2 and serotoninergic 5HT3 receptors was assessed and their brain penetration was quantified by the preparation and in vivo evaluation of two [18F] radiolabelled derivatives

  在本文中，我们描述了使用有效的三步序列（包括与市售的硼衍生物和自制的硼衍生物的Suzuki-Miyaura交叉偶联反应）设计和合成双（Het）芳基-1,2,3-三唑喹核苷α7R配体的方法。 。SAR的勘探需要制备罕见的硼衍生物。测试了40种最终药物结合靶标的能力，其中9种药物的Ki值低于纳摩尔浓度。当将5-苯基-2-硫代苯基核心连接到三唑上时，总会获得最高分。通过制备和体内评估两种化合物，评估了这些化合物对烟碱型α4β2和5羟色胺能5HT3受体的选择性，并定量了它们的脑渗透率[ 18F]放射性标记的衍生物。从我们的结果可以预期，这些化合物中的一些将适合进一步发展，并将对认知障碍产生影响。
• Substituted Indoles
  申请人：AbbVie Inc.

  公开号：US20170174688A1

  公开（公告）日：2017-06-22

  The invention provides for compounds of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions mediated and modulated by SUV420H1. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  该发明提供了以下式（I）的化合物 其中R 1 ，R 2 ，R 3 ，R 4 ，R 5 和R 6 具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗由SUV420H1介导和调节的疾病和症状中作为药剂是有用的。还提供了由一个或多个式（I）化合物组成的药物组合物。
• [EN] HETEROARYL COMPOUNDS AND THEIR USE AS THERAPEUTIC DRUGS<br/>[FR] COMPOSÉS HÉTÉROARYLE ET LEUR UTILISATION COMME MÉDICAMENTS THÉRAPEUTIQUES
  申请人：DONG-A SOCIO HOLDINGS CO LTD

  公开号：WO2017039331A1

  公开（公告）日：2017-03-09

  The present invention provides heterocyclic compounds, the stereoisomer thereof, the enantiomer thereof, or the pharmaceutically acceptable salt, which are capable of modulating the activity of Mer receptor tyrosine kinase (MERTK). This invention also provides pharmaceutical compositions thereof, methods to prepare the said compounds, and the use of such compounds as a medicament. The present invention is directed to MERTK inhibitory compounds with marked potency, thereby having an outstanding potential for a pharmaceutical intervention of cancer and any other diseases related to MERTK dysregulation.

  本发明提供了一种杂环化合物、其立体异构体、对映异构体或药用可接受的盐，这些化合物能够调节Mer受体酪氨酸激酶（MERTK）的活性。本发明还提供了这些化合物的药物组合物、制备所述化合物的方法以及将这些化合物用作药物的应用。本发明针对的是具有显著活性的MERTK抑制性化合物，因此具有在癌症和任何与MERTK调控失调相关的疾病中进行药物干预的卓越潜力。
• Kinase inhibitors
  申请人：Dong Qing

  公开号：US20060084650A1

  公开（公告）日：2006-04-20

  Compounds, pharmaceutical compositions and kits are provided for use with kinases that comprise a compound selected from the group consisting of: wherein the variables are as defined herein.

  提供用于与激酶结合的化合物、药物组合物和试剂盒，所述化合物是从以下组中选择的： 其中变量如本文所述定义。