4-(2-吡咯烷乙氧基)苯硼酸频那醇酯 | 656257-46-4

• 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-吡咯烷乙氧基)苯硼酸频那醇酯
• 中文别名: 4-[2-(吡咯烷-1-基)乙氧基]苯硼酸哪醇酯
• 英文名称: 1-(2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl)pyrrolidine
• 英文别名: 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]pyrrolidine
• CAS: 656257-46-4
• 化学式: C₁₈H₂₈BNO₃
• 分子量: 317.236
• InChiKey: GOBUEBRZJFNDIL-UHFFFAOYSA-N

物化性质

• 沸点：
  434.4±30.0 °C(Predicted)
• 密度：
  1.07

计算性质

• 辛醇/水分配系数(LogP)：
  2.46
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 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：
  P280,P305+P351+P338
• 危险性描述：
  H317,H319
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(2-Pyrrolidinoethoxy)phenylboronic acid, pinacol ester
Synonyms: 1-(2-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenoxy]-ethyl)pyrrolidine

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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-Pyrrolidinoethoxy)phenylboronic acid, pinacol ester
CAS number: 656257-46-4

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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, refrigerated.
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: C18H28BNO3
Molecular weight: 317.2

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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-吡咯烷乙氧基)苯硼酸频那醇酯 在 盐酸 、 bis-triphenylphosphine-palladium(II) chloride 、 tris-(dibenzylideneacetone)dipalladium(0) 、 噻吩-2-甲酸亚铜(I) 、 三(2-呋喃基)膦 、 sodium carbonate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 、 乙腈 为溶剂， 反应 17.17h， 生成 tert-butyl 4-(2-cyano-4-(8-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-9H-purin-6-yl)phenoxy)piperidine-1-carboxylate
  参考文献：
  名称：

  [EN] TANK-BINDING KINASE INHIBITOR COMPOUNDS
  [FR] COMPOSÉS INHIBITEURS DE KINASES SE LIANT À TANK

  摘要：

  揭示了具有以下化学式（I）的化合物及其使用和制备方法。

  公开号：

  WO2015187684A1
• 作为产物：
  描述：

  N-(2-羟乙基)-吡咯烷 、 4-羟基苯硼酸频哪醇酯 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 反应 2.0h， 以1.3 g的产率得到4-(2-吡咯烷乙氧基)苯硼酸频那醇酯
  参考文献：
  名称：

  [EN] BENZOTHIOPHENE ESTROGEN RECEPTOR MODULATORS TO TREAT MEDICAL DISORDERS
  [FR] MODULATEURS DE RÉCEPTEUR D'OESTROGÈNE À BASE DE BENZOTHIOPHÈNE POUR LE TRAITEMENT DE TROUBLES MÉDICAUX

  摘要：

  这项发明是一种苯并噻吩雌激素受体调节剂或其药用可接受的盐、N-氧化物、同位素衍生物或其前药，或其药用可接受的组合物，用于治疗与雌激素相关的医学疾病。该发明还包括将其与另一种活性剂（如CDK抑制剂，包括CDK4/6抑制剂）组合在一起，用于治疗由雌激素受体介导的疾病，详细描述如下。

  公开号：

  WO2020037251A1

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。
• Synthesis of Novel Hydroxymethyl-Substituted Fused Heterocycles
  作者：Jane Holmes、Thomas McGuire、Lynsie Almeida、Bernard Barlaam、Rosemary Croft、Allan Dishington、Laksmaiah Gingipalli、Lorraine Hassall、Janet Hawkins、Stephanos Ioannidis、Jeffrey Johannes、Jane Moore、Anil Patel、Kurt Pike、Timothy Pontz、Xiaoyun Wu、Tao Wang、Hai-Jun Zhang、Xiaolan Zheng

  DOI：10.1055/s-0035-1561355

  日期：——

  ◊ Current address: AstraZeneca R&D, Darwin Building (310), Cambridge Science Park, Milton Road, Cambridge, CB4 0WG, UK Abstract Examples of hydroxymethylated analogues of heteroaryl cores such as quinazolin-4-ones, isoquinolin-1(2H)-ones, pyrido[3,4-d]pyrimidin-4(3H)-ones, chromen-4-ones and pyrrolo[2,1-f][1,2,4]triazin-4(3H)-ones are sparse or non-existent in the scientific literature. We have demonstrated

  ◊当前地址：英国剑桥CB4 0WG，剑桥米尔顿路，剑桥科学园，达尔文大厦（310），阿斯利康研发中心 抽象的 杂芳基核的羟甲基化类似物的实例，例如喹唑啉-4-酮，异喹啉-1（2 H）-酮，吡啶并[3,4- d ]嘧啶-4（3 H）-酮，铬-4-酮和吡咯烷酮[2,1- f ] [1,2,4]三嗪-4（3 H）-在科学文献中稀疏或不存在。我们已经证明，通过使用标准程序，可以从容易获得的原材料中获得此类化合物。 杂芳基核的羟甲基化类似物的实例，例如喹唑啉-4-酮，异喹啉-1（2 H）-酮，吡啶并[3,4- d ]嘧啶-4（3 H）-酮，铬-4-酮和吡咯烷酮[2,1- f ] [1,2,4]三嗪-4（3 H）-在科学文献中稀疏或不存在。我们已经证明，通过使用标准程序，可以从容易获得的原材料中获得此类化合物。
• [EN] PYRIDINYL SUBSTITUTED (1,2,3,)TRIAZOLES AS INHIBITORS OF THE TGF-BETA SIGNALLING PATHWAY<br/>[FR] (1, 2, 3) TRIAZOLES SUBSTITUES DE PYRIDINYL UTILISES COMME INHIBITEURS DE LA VOIE DE SIGNALISATION TGF-BETA
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004013125A1

  公开（公告）日：2004-02-12

  The invention relates to novel triazole derivatives which are inhibitors of the transforming growth factor, ('TGF')-ß signalling pathway, in particular, the phosphorylation of smad2 or smad3 by the TGF-β type I or activin-like kinase ('ALK')-5 receptor, methods for their preparation and their use in medicine, specifically in the treatment and prevention of a disease state mediated by this pathway.

  这项发明涉及新型三唑衍生物，它们是转化生长因子（'TGF'-ß）信号通路的抑制剂，特别是通过TGF-β类型I或类活化素激酶（'ALK'-5）受体对smad2或smad3的磷酸化的抑制剂，以及其制备方法和在医学中的使用，具体用于治疗和预防由该通路介导的疾病状态。
• Compounds
  申请人：Dodic Nerina

  公开号：US20060004051A1

  公开（公告）日：2006-01-05

  The invention relates to novel aminothiazole derivatives which are inhibitors of the transforming growth factor, (“TGF”)-β signalling pathway, in particular, the phosphorylation of smad2 or smad3 by the TGF-β type I or activin-like kinase (“ALK”)-5 receptor, methods for their preparation and their use in medicine, specifically in the treatment and prevention of a disease state mediated by this pathway.

  本发明涉及一种新型的氨基噻唑衍生物，该衍生物是转化生长因子（“TGF”）-β信号通路的抑制剂，特别是抑制TGF-β类型I或类激活素样激酶（“ALK”）-5受体对smad2或smad3的磷酸化，以及该衍生物的制备方法和在医学上的应用，具体地用于治疗和预防由该通路介导的疾病状态。
• Furanopyrimidines
  申请人：Buchanan Laird John

  公开号：US20060040961A1

  公开（公告）日：2006-02-23

  The present invention relates to furanopyrimidine compounds having the general Formula I: and stereoisomers, tautomers, solvates, pharmaceutically acceptable salts and derivatives, and prodrugs thereof. The invention also includes pharmaceutical compositions comprising a compound of Formula I, methods of treating various diseases and conditions in a mammal, including inflammation, inhibition of T cell activation, proliferation, arthritis, organ transplant, ischemic or reperfusion injury, myocardial infarction, stroke, multiple sclerosis, inflammatory bowel disease, Crohn's disease, lupus, hypersensitivity, type 1 diabetes, psoriasis, dermatitis, Hashimoto's thyroiditis, Sjogren's syndrome, autoimmune hyperthyroidism, Addison's disease, autoimmune diseases, glomerulonephritis, allergic diseases, asthma, hayfever, eczema, cancer, colon carcinoma and thymoma, comprising administering to the mammal a therapeutically effective amount of a compound of Formula I. The invention also relates to methods of manufacturing medicaments, which comprise one or more compounds of Formula I.

  本发明涉及具有一般式I的呋喃嘧啶化合物及其立体异构体、互变异构体、溶剂化物、药学上可接受的盐和衍生物以及其前药。本发明还包括包含一种I式化合物的制药组合物，以及在哺乳动物中治疗各种疾病和病况的方法，包括炎症、抑制T细胞激活、增殖、关节炎、器官移植、缺血或再灌注损伤、心肌梗死、中风、多发性硬化症、炎症性肠病、克罗恩病、狼疮、过敏、1型糖尿病、牛皮癣、皮炎、桥本氏甲状腺炎、干燥综合症、自身免疫性甲状腺功能亢进症、Addison病、自身免疫性疾病、肾小球肾炎、过敏性疾病、哮喘、花粉热、湿疹、癌症、结肠癌和胸腺瘤的方法，包括向哺乳动物中投与一种I式化合物的治疗有效量。本发明还涉及制造药物的方法，其包括一种或多种I式化合物。