1-[2-(1-吡咯烷)乙基]-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-1H-吡唑 | 1000802-52-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 中文名称: 1-[2-(1-吡咯烷)乙基]-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-1H-吡唑
• 中文别名: 1-(2-(吡咯烷-1-基)乙基)-4-(4,4,5,5-四甲基-1,3,2-二氧硼杂环戊烷-2-基)-1H-吡唑
• 英文名称: 1-(2-(pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• 英文别名: 1-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• CAS: 1000802-52-7
• 化学式: C₁₅H₂₆BN₃O₂
• 分子量: 291.201
• InChiKey: LVIRZMJTRPDFGU-UHFFFAOYSA-N

物化性质

• 沸点：
  416.9±25.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  39.5
• 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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(2-(Pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Synonyms:

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-(2-(Pyrrolidin-1-yl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS number: 1000802-52-7

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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.
Storage: Store in closed vessels, under −20◦C.

---

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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C15H26BN3O2
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.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-[2-(1-吡咯烷)乙基]-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-1H-吡唑 在 bis-triphenylphosphine-palladium(II) chloride 碳酸氢钠 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 3-(5-(5-chloro-2-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-4-yl)thiazol-2-yl)oxetan-3-ol
  参考文献：
  名称：

  PYRROLOPYRIDINE AND PYRROLOPYRIMIDINE INHIBITORS OF KINASES

  摘要：

  本发明涉及式(I)的化合物或药用可接受的盐，其中A、B、R1、R2、R3、R4a、R5和Z在描述中有定义。本发明还涉及制备所述化合物的方法，以及含有所述化合物的组合物，用于抑制aurora等激酶。

  公开号：

  US20110281842A1
• 作为产物：
  描述：

  4-吡唑硼酸频哪醇酯 、 N-(2-氯乙基)吡咯烷盐酸盐 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 生成 1-[2-(1-吡咯烷)乙基]-4-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)-1H-吡唑
  参考文献：
  名称：

  新型咪唑并[1,2- a ]吡啶衍生物作为Nek2抑制剂的设计，合成及结构活性关系（SAR）研究

  摘要：

  有丝分裂（NIMA）相关激酶2（Nek2）从不参与多个细胞过程，例如细胞周期检查点调节，细胞分裂，DNA损伤反应和细胞凋亡。据报道，Nek2在多种肿瘤中过表达，并与不良预后相关。在此，设计，合成了一系列咪唑并[1,2- a ]吡啶Nek2抑制剂，并对其生物学活性进行了研究。此外，在MGC-803细胞中进行了这些化合物的结构活性关系分析。筛选结果令人鼓舞，化合物28e具有良好的IC 50抑制增殖活性为38 nM。该结果将有助于设计和开发更有效的Nek2抑制剂来治疗胃癌。

  DOI：

  10.1016/j.bmc.2020.115775

文献信息

• [EN] 2-METHYL-QUINAZOLINES<br/>[FR] 2-MÉTHYL-QUINAZOLINES
  申请人：BAYER PHARMA AG

  公开号：WO2018172250A1

  公开（公告）日：2018-09-27

  The present invention describes 2-methyl-quinazoline compounds of general formula (I), methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions. The 2-methyl substituted quinazoline compounds of general formula(I) effectively and selectively inhibit the Ras-Sos interaction without significantly targeting the EGFR receptor. They are therefore useful for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, such as cancer as a sole agent or in combination with other active ingredients.

  本发明描述了一般式(I)的2-甲基喹唑啉化合物，制备该化合物的方法，用于制备该化合物的中间体化合物，包含该化合物的药物组合物和组合物，以及用于制造药物组合物的该化合物的用途。一般式(I)的2-甲基取代喹唑啉化合物有效且选择性地抑制Ras-Sos相互作用，而不显著靶向EGFR受体。因此，它们对于治疗或预防疾病特别是高增殖性疾病，如癌症作为单一药剂或与其他活性成分组合使用是有用的。
• [EN] HETEROARYL COMPOUNDS AND PHARMACEUTICAL APPLICATIONS THEREOF<br/>[FR] COMPOSÉS HÉTÉROARYLES ET LEURS APPLICATIONS PHARMACEUTIQUES
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2016000615A1

  公开（公告）日：2016-01-07

  The present invention provides herein is a heteroaryl compound or a stereoisomer, a geometric isomer, a tautomer, a racemate, an N-oxide, a hydrate, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof, as well as a pharmaceutical composition containing the compound disclosed herein. The present invention also provides herein is use of the compound or the pharmaceutical composition thereof disclosed herein in the manufacture of a medicine for treating autoimmune diseases or proliferative diseases.

  本发明提供的是一种杂环芳基化合物或其立体异构体、几何异构体、互变异构体、消旋体、N-氧化物、水合物、溶剂合物、代谢物、药学上可接受的盐或其前药，以及含有本文所披露的化合物的药物组合物。本发明还提供的是使用本文所披露的化合物或其药物组合物制造用于治疗自身免疫疾病或增殖性疾病的药物。
• 咪唑并[1,2-a]吡啶类衍生物的制备方法和应用
  申请人：华东师范大学

  公开号：CN110003202A

  公开（公告）日：2019-07-12

  本发明公开了一类如式(I)所示的3‑苯基咪唑并[1，2‑a]吡啶类衍生物或3‑(噻吩‑2取代)咪唑并[1，2‑a]吡啶类衍生物及其制备方法，本发明还公开了所述3‑苯基咪唑并[1，2‑a]吡啶类衍生物或3‑(噻吩‑2取代)咪唑并[1，2‑a]吡啶类衍生物作为一类结构新颖的小分子抑制剂，在制备抗肿瘤等药物中的应用。
• Design, synthesis, and structure activity relationship (SAR) studies of novel imidazo[1,2-a] pyridine derivatives as Nek2 inhibitors
  作者：Haili Wang、Yunzhong Chen、Xiaofan Gu、Jianbei Xi、Ziwei Ren、Shuting Wang、Yanhong Duan、Hongyu Li、Tong Zhu、Yijie Du、Xiongwen Zhang、Mingliang Ma

  DOI：10.1016/j.bmc.2020.115775

  日期：2020.12

  cycle checkpoint regulation, cell division, DNA damage response and cell apoptosis. Nek2 has been reported to be overexpressed in various tumors and correlated with poor prognosis. Herein, a series of imidazo[1,2-a] pyridines Nek2 inhibitors were designed, synthesized, and their biological activities were investigated. Besides, structure activity relationship analysis of these compounds were performed in

  有丝分裂（NIMA）相关激酶2（Nek2）从不参与多个细胞过程，例如细胞周期检查点调节，细胞分裂，DNA损伤反应和细胞凋亡。据报道，Nek2在多种肿瘤中过表达，并与不良预后相关。在此，设计，合成了一系列咪唑并[1,2- a ]吡啶Nek2抑制剂，并对其生物学活性进行了研究。此外，在MGC-803细胞中进行了这些化合物的结构活性关系分析。筛选结果令人鼓舞，化合物28e具有良好的IC 50抑制增殖活性为38 nM。该结果将有助于设计和开发更有效的Nek2抑制剂来治疗胃癌。
• [EN] HETARYL-[1,8]NAPHTHYRIDINE DERIVATIVES<br/>[FR] DÉRIVÉS D'HÉTARYL-[1,8]NAPHTYRIDINE
  申请人：MERCK PATENT GMBH

  公开号：WO2011095196A1

  公开（公告）日：2011-08-11

  Novel hetaryl-[1,8]naphthyridine derivatives of formula (I) wherein R1, R2, W1, W3, W5 and W6 have the meaning according to claim 1, are inhibitors of ATP consuming proteins, and can be employed, inter alia, for the treatment of tumors.

  新型杂环-[1,8]萘啶衍生物的化学式（I），其中R1、R2、W1、W3、W5和W6的含义如权利要求书中所述，是ATP消耗蛋白的抑制剂，可用于治疗肿瘤。