1-甲基-4-[5-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)吡啶-2-YL]哌嗪 | 832114-09-7

• 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: 1-甲基-4-[5-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)吡啶-2-YL]哌嗪
• 中文别名: 1-甲基-5-[4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吡啶-2-基]哌嗪；2-(4-甲基哌嗪)吡啶-5-硼酸四甲基丙醇酯；2-(4-甲基哌嗪-1-基)吡啶-5-硼酸频哪醇酯
• 英文名称: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-yl)piperazine
• 英文别名: 1-methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine；1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine；1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine；2-(4-methylpiperazin-1-yl)pyridine-4-boronic acid pinacol ester；2-(4-methylpiperazino)pyridine-4-boronic acid pinacol ester；1-methyl-4-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-piperazine
• CAS: 832114-09-7
• 化学式: C₁₆H₂₆BN₃O₂
• 分子量: 303.212
• InChiKey: CERIBIOLVVNLDM-UHFFFAOYSA-N

物化性质

• 熔点：
  125,1-126,8°C
• 沸点：
  443.5±45.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.13
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  37.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 安全说明：
  S26,S36
• 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

---

Section 1. Identification of the substance
Product Name: 2-(4-Methylpiperazino)pyridine-4-boronic acid pinacol ester
Synonyms: 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-(4-Methylpiperazino)pyridine-4-boronic acid pinacol ester
CAS number: 832114-09-7

---

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.

---

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.

---

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.

---

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, under −20◦C.
Storage:

---

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
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C16H26BN3O2
Molecular weight: 303.2

---

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.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-甲基-4-[5-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)吡啶-2-YL]哌嗪 、 4-chloro-2,8-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]quinoline-7-carboxamide 在 potassium phosphate 、 dicyclohexylphosphino-2’,6’-di-i-propoxy-1,1’-biphenyl 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以27%的产率得到2,8-dimethyl-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-4-[2-(4-methyl-piperazin-1-yl)pyridin-4-yl]quinoline-7-carboxamide
  参考文献：
  名称：

  [EN] QUINOLINE EZH2 INHIBITORS
  [FR] INHIBITEURS QUINOLÉINE D'EZH2

  摘要：

  本发明涉及通式(I)的喹啉化合物，以及其制备方法、制备中间体、包含至少一种这些化合物的药物组合物，以及它们的用途。

  公开号：

  WO2017025493A1
• 作为产物：
  描述：

  4-溴-2-氟吡啶 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 1-甲基-4-[5-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-YL)吡啶-2-YL]哌嗪
  参考文献：
  名称：

  新型 4,4'-联吡啶衍生物的设计、合成和生物学评价，作为针对三阴性乳腺癌的 CDK9-Cyclin T1 蛋白-蛋白相互作用抑制剂

  摘要：

  细胞周期蛋白依赖性激酶 9 (CDK9) 与三阴性乳腺癌 (TNBC) 患者的肿瘤发展直接相关。CDK9 增加与患者预后不良显着相关，而抑制 CDK9-Cyclin T1 蛋白-蛋白相互作用最近已被证明是 TNBC 治疗的新方法。在此，我们合成了一类新型 4,4'-联吡啶衍生物，作为针对 TNBC 的潜在 CDK9-Cyclin T1 PPI 抑制剂。所代表的化合物B19被发现是一种优异的选择性 CDK9-Cyclin T1 PPI 抑制剂，对 TNBC 细胞系具有良好的效力，同时在正常人细胞系中表现出比阳性化合物 I- CDK9更低的毒性。值得注意的是，化合物B19在治疗指数超过 42 的小鼠中表现出良好的药代动力学特性和优异的抗 TNBC (4T1) 同种异体移植物活性 (TGI 4T1 (12.5 mg/kg, i . p .)  = 63.1% vs. LD 50  = 537 毫

  DOI：

  10.1016/j.ejmech.2023.115858

文献信息

• メタ位に置換基を有する芳香族六員環誘導体
  申请人：第一三共株式会社

  公开号：JP2016128387A

  公开（公告）日：2016-07-14

  【課題】優れたレチノイン酸受容体関連オーファン受容体γｔ阻害作用を有する化合物の提供。【解決手段】式（Ｉ）で表される化合物又はその薬理上許容される塩。［Ｒ１は置換基群Ａで１〜４個置換されていてもよいＣ３−Ｃ６シクロアルキル基又はフェニル基；Ｒ２はＨ、Ｃ２−Ｃ７カルボキシアルキル基、ＯＨ等；式−Ｕ−Ｔ−は式−ＣＨ２−ＣＨ２−又は式−ＣＨ＝ＣＨ−；Ｒ３及びＲ４は各々独立にＨ、ハロゲン又はＣ１−Ｃ６アルキル基；Ｙはメチレン基又はＯ；Ｒ５は置換基群Ｂで１〜４個置換されていてもよいフェニル基、ピリジル基等；Ｑ１はＮ又は式＝Ｃ（Ｒ６）−；Ｑ２はＮ又は式＝Ｃ（Ｒ７）−；Ｒ６及びＲ７は各々独立にＨ、ハロゲン等；置換基群ＡはＣ１−Ｃ６アルキルスルホニル基等；置換基群Ｂはハロゲン、Ｃ１−Ｃ６アルキル基、水酸基等］【選択図】なし

  提供具有优良的视黄醇酸受体相关孤儿受体γt抑制作用的化合物。该化合物或其药理上可接受的盐由式（I）表示。[R1可以是经过1至4个取代基团A取代的C3-C6环烷基或苯基；R2为H、C2-C7羧基烷基、OH等；式-U-T-为式-CH2- -或式-CH=CH-；R3和R4各自独立地为H、卤素或C1-C6烷基；Y为亚甲基或O；R5可以是经过1至4个取代基团B取代的苯基、吡啶基等；Q1为N或式=C(R6)-；Q2为N或式=C(R7)-；R6和R7各自独立地为H、卤素等；取代基团A为C1-C6烷基磺酰基等；取代基团B为卤素、C1-C6烷基、羟基等]【选择图】无
• [EN] INDAZOLES<br/>[FR] INDAZOLES
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011140325A1

  公开（公告）日：2011-11-10

  Herein are disclosed indazoles of formula (I) where the various groups are defined herein, and which are useful for treating cancer.

  以下披露了式(I)的吲唑化合物，其中各种基团在此处定义，并且这些化合物对治疗癌症有用。
• [EN] 1,2,4-TRIAZOL-5-ONES AND ANALOGS EXHIBITING ANTI-CANCER AND ANTI-PROLIFERATIVE ACTIVITIES<br/>[FR] 1,2,4-TRIAZOL-5-ONES ET ANALOGUES MONTRANT DES ACTIVITÉS ANTICANCÉREUSES ET ANTIPROLIFÉRATIVES
  申请人：DECIPHERA PHARMACEUTICALS LLC

  公开号：WO2014145023A1

  公开（公告）日：2014-09-18

  Described are compounds of Formula I which find utility in the treatment of cancer, autoimmune diseases and metabolic bone disorders through inhibition of c-FMS (CSF-lR), c-KIT, and/or PDGFR kinases. These compounds also find utility in the treatment of other mammalian diseases mediated by c-FMS, c-KIT, or PDGFR kinases.

  描述了一种具有公式I的化合物，通过抑制c-FMS（CSF-lR）、c-KIT和/或PDGFR激酶，在治疗癌症、自身免疫疾病和代谢性骨疾病方面发挥作用。这些化合物还在治疗其他由c-FMS、c-KIT或PDGFR激酶介导的哺乳动物疾病中发挥作用。
• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160244437A1

  公开（公告）日：2016-08-25

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for the treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  本发明涉及取代苯丙氨酸衍生物及其制备方法，以及将其用于生产用于治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。
• HETEROCYCLIC COMPOUNDS AND METHODS OF USE
  申请人：Medivation Technologies, Inc.

  公开号：US20150065519A1

  公开（公告）日：2015-03-05

  This disclosure provides compounds and methods of using those compounds to treat metabolic disorders and hyperproliferative disorders, including administration of the compounds in conjunction with hormone receptor antagonists.

  本公开提供了化合物及其使用方法，用于治疗代谢性疾病和增生性疾病，包括与激素受体拮抗剂一起给予化合物的治疗方法。