3-[4-(叔丁氧基羰基)哌嗪-1-基]苯硼酸频那醇酯 | 540752-87-2

• 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: 3-[4-(叔丁氧基羰基)哌嗪-1-基]苯硼酸频那醇酯
• 中文别名: 3-[4-（N-Boc）哌嗪-1-基]苯基硼酸频哪醇酯
• 英文名称: tert-butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
• CAS: 540752-87-2
• 化学式: C₂₁H₃₃BN₂O₄
• 分子量: 388.315
• InChiKey: RJUYJGNYCCEDAH-UHFFFAOYSA-N

物化性质

• 沸点：
  508.8±45.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.04
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  51.2
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 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: 3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]phenylboronic acid pinacol ester
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
May cause long lasting harmful effects to aquatic life
H413:

---

Section 3. Composition/information on ingredients.
Ingredient name: 3-[4-(tert-Butoxycarbonyl)piperazin-1-yl]phenylboronic acid pinacol ester
CAS number: 540752-87-2

---

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.
Storage: Store in closed vessels, refrigerated.

---

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: C21H33BN2O4
Molecular weight: 388.3

---

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：

  3-[4-(叔丁氧基羰基)哌嗪-1-基]苯硼酸频那醇酯 在 盐酸 、 Pd(PPh3) 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 乙腈 、 正丁醇 为溶剂， 生成 2-Furan-2-yl-7-{3-[4-(propane-2-sulfonyl)-piperazin-1-yl]-phenyl}-[1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine
  参考文献：
  名称：

  2-（2-呋喃基）-7-苯基[1,2,4]三唑并[1,5-c]嘧啶-5-胺类似物作为腺苷A2A拮抗剂：成功降低了hERG活性。第2部分。

  摘要：

  以2-（2-呋喃基）-7-苯基[1,2,4]三唑-[1,5-c]嘧啶-5-胺（1）为模板的结构-活性关系（SAR）探索导致一类新型的有效和选择性腺苷A2A受体（AR）拮抗剂的鉴定。然而，发现这些化合物与显着的hERG活性有关。本报告讨论了针对解决hERG责任而扩大的SAR的策略和结果。结果，化合物21和24具有优异的体外概况，高度有希望的体内概况以及可接受的hERG通道抑制水平。

  DOI：

  10.1016/j.bmcl.2005.05.043
• 作为产物：
  描述：

  (3-溴苯氧基)三异丙基硅烷 在 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 三叔丁基膦 、 四丁基氟化铵 、 potassium acetate 、 三乙胺 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 甲苯 为溶剂， 生成 3-[4-(叔丁氧基羰基)哌嗪-1-基]苯硼酸频那醇酯
  参考文献：
  名称：

  2-（2-呋喃基）-7-苯基[1,2,4]三唑并[1,5-c]嘧啶-5-胺类似物作为腺苷A2A拮抗剂：成功降低了hERG活性。第2部分。

  摘要：

  以2-（2-呋喃基）-7-苯基[1,2,4]三唑-[1,5-c]嘧啶-5-胺（1）为模板的结构-活性关系（SAR）探索导致一类新型的有效和选择性腺苷A2A受体（AR）拮抗剂的鉴定。然而，发现这些化合物与显着的hERG活性有关。本报告讨论了针对解决hERG责任而扩大的SAR的策略和结果。结果，化合物21和24具有优异的体外概况，高度有希望的体内概况以及可接受的hERG通道抑制水平。

  DOI：

  10.1016/j.bmcl.2005.05.043

文献信息

• [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。
• HETEROCYCLIC COMPOUND
  申请人：Cardurion Pharmaceuticals, LLC

  公开号：US20180280389A1

  公开（公告）日：2018-10-04

  The present invention provides a compound having a CaMKII inhibitory action, which is expected to be useful as an agent for the prophylaxis or treatment of cardiac diseases (particularly catecholaminergic polymorphic ventricular tachycardia, postoperative atrial fibrillation, heart failure, fatal arrhythmia) and the like. The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有CaMKII抑制作用的化合物，预计可用作预防或治疗心脏疾病（特别是儿茶酚胺多形性室性心动过速、术后心房颤动、心力衰竭、致命性心律失常）等的药剂。本发明涉及一种由式（I）表示的化合物： 其中每个符号如规范中定义的，或其盐。
• [EN] NOVEL EP2 RECEPTOR AGONISTS<br/>[FR] NOUVEAUX AGONISTES DU RÉCEPTEUR EP2
  申请人：TAKEDA GMBH

  公开号：WO2013164326A1

  公开（公告）日：2013-11-07

  The compounds of formula (1), in which R1, R4, A and X have the meanings as given in the description, are novel effective EP2 agonists.

  式（1）中的化合物，其中R1、R4、A和X的含义如描述中所述，是新颖有效的EP2激动剂。
• [EN] HETEROCYCLIC COMPOUND<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE
  申请人：HETEROCYCLIC COMPOUND

  公开号：WO2020068846A1

  公开（公告）日：2020-04-02

  The present invention provides a compound having a CaMKII inhibitory action, which is expected to be useful as an agent for the prophylaxis or treatment of cardiac diseases (particularly catecholaminergic polymorphic ventricular tachycardia, postoperative atrial fibrillation, heart failure, fatal arrhythmia) and the like. The present invention relates to compounds described in Examples, or a salt thereof.

  本发明提供了一种具有CaMKII抑制作用的化合物，预计可用作预防或治疗心脏疾病（特别是儿茶酚胺多形性室性心动过速、术后心房颤动、心力衰竭、致命性心律失常）等的药剂。本发明涉及示例中描述的化合物或其盐。
• USP7 INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20160272588A1

  公开（公告）日：2016-09-22

  2-Aminopyridine compounds of Formula I are provided, and various substituents including stereoisomers, tautomers, and pharmaceutically acceptable salts thereof, useful for modulating USP7, and for treating cancer and immune disorders such as inflammation mediated by USP7. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, and treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  提供了公式I的2-氨基吡啶化合物，包括各种取代基，立体异构体，互变异构体和其药用可接受盐，用于调节USP7，并用于治疗癌症和由USP7介导的炎症等免疫紊乱。公开了使用公式I化合物进行哺乳动物细胞中的体外、体内和体内诊断以及治疗这类疾病或相关病理条件的方法。