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2-丙烯酰胺苯基硼酸频哪醇酯 | 1218790-42-1

中文名称
2-丙烯酰胺苯基硼酸频哪醇酯
中文别名
2-丙烯酰胺基苯基硼酸频哪醇酯
英文名称
2-N-acryloylaminophenylboronic acid pinacol ester
英文别名
N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acrylamide;N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enamide
2-丙烯酰胺苯基硼酸频哪醇酯化学式
CAS
1218790-42-1
化学式
C15H20BNO3
mdl
——
分子量
273.14
InChiKey
RCMMYLJDIVTJPH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.11
  • 重原子数:
    20
  • 可旋转键数:
    3
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.4
  • 拓扑面积:
    47.6
  • 氢给体数:
    1
  • 氢受体数:
    3

安全信息

  • 海关编码:
    2934999090
  • 危险性防范说明:
    P261,P305+P351+P338
  • 危险性描述:
    H302,H315,H319,H335

SDS

SDS:89018384926f73b0b11f61eec23490a5
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 2-Acrylamidophenylboronic acid pinacol ester
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: 2-Acrylamidophenylboronic acid pinacol ester
CAS number: 1218790-42-1

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.
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: C15H20BNO3
Molecular weight: 273.1

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

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    5-溴-3-氯-7-氮杂吲哚2-丙烯酰胺苯基硼酸频哪醇酯(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium carbonate 作用下, 以 乙醇甲苯 为溶剂, 反应 12.0h, 生成 N-(2-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)acrylamide
    参考文献:
    名称:
    3,5-(Un)substituted-1H-pyrrolo[2,3-b]pyridine, 1H-pyrazolo[3,4-b]pyridine and 5H- pyrrolo[2,3-b]pyrazine dual ITK and JAK3 Kinase Inhibitors
    摘要:
    本发明涉及由式I描述的化合物: 其盐,它们的合成,以及它们作为ITK和JAK3抑制剂的用途,包括这些化合物以及使用这些化合物治疗各种疾病和/或疾病的方法,这些疾病与异常细胞生长有关,如自身免疫、炎症、类风湿关节炎、系统性红斑狼疮、动脉粥样硬化、溃疡性结肠炎、银屑病性关节炎、银屑病、克罗恩病、代谢和癌症疾病。本发明还提供包括本发明化合物的药学上可接受的组合物以及使用这些组合物的方法和制备本发明化合物的方法。
    公开号:
    US20140315909A1
  • 作为产物:
    参考文献:
    名称:
    Self-Activation and 1,8-Stereoinduction in a Boronate-substituted Dienophile
    摘要:
    发现邻硼代苯胺亲双烯体 4 与环戊二烯的 [4+2] 环加成反应比其对位异构体 8 和未取代的衍生物 6 进行得更快,从而证实了在 4 的情况下,通过内部配位的自激活是有效的。 手性硼酸酯衍生物9和10提供了小水平的远程1,8-立体诱导。这些结果表明,二烷氧基硼酸酯可以作为弱的内路易斯酸,并在环加成反应中活化含羰基的官能团。
    DOI:
    10.1055/s-2002-20470
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文献信息

  • Self-Activation and 1,8-Stereoinduction in a Boronate-substituted Dienophile
    作者:Jason W. J. Kennedy、Dennis G. Hall
    DOI:10.1055/s-2002-20470
    日期:——
    The [4+2] cycloaddition of ortho-boronoanilide dienophile 4 with cyclopentadiene was found to proceed faster than both its para isomer 8 and the unsubstituted derivative 6, thereby confirming that self-activation by internal coordination is operative in the case of 4. Chiral boronic esters derivatives 9 and 10 provided a small level of remote 1,8-stereoinduction. These results show that dialkoxyboronic esters can operate as weak, internal Lewis acids and activate carbonyl-containing functionalities in cycloaddition reactions.
    发现邻硼代苯胺亲双烯体 4 与环戊二烯的 [4+2] 环加成反应比其对位异构体 8 和未取代的衍生物 6 进行得更快,从而证实了在 4 的情况下,通过内部配位的自激活是有效的。 手性硼酸酯衍生物9和10提供了小水平的远程1,8-立体诱导。这些结果表明,二烷氧基硼酸酯可以作为弱的内路易斯酸,并在环加成反应中活化含羰基的官能团。
  • Discovery of a first-in-class Aurora A covalent inhibitor for the treatment of triple negative breast cancer
    作者:Bin Zhang、Chengchen Zhu、Albert S.C. Chan、Gui Lu
    DOI:10.1016/j.ejmech.2023.115457
    日期:2023.8
  • 3,5-(Un)substituted-1H-pyrrolo[2,3-b]pyridine, 1H-pyrazolo[3,4-b]pyridine and 5H- pyrrolo[2,3-b]pyrazine dual ITK and JAK3 Kinase Inhibitors
    申请人:Arrien Pharmaceuticals LLC
    公开号:US20140315909A1
    公开(公告)日:2014-10-23
    The present invention relates to compounds described by Formula I: salts thereof, their synthesis, and their use as ITK and JAK3 inhibitors including such compounds and methods of using said compounds in the treatment of various diseases and or disorders such disease associated with abnormal cell growth such as autoimmune, inflammation, rheumatoid arthritis, systemic lupus erythematosus, atherosclerosis, ulcerative colitis, psoriatic arthritis, psoriasis, Crohn's, metabolic and cancer diseases. The present invention also provides pharmaceutically acceptable compositions comprising the compounds of the invention and methods of using the compositions and processes for preparing the compounds of the invention.
    本发明涉及由式I描述的化合物: 其盐,它们的合成,以及它们作为ITK和JAK3抑制剂的用途,包括这些化合物以及使用这些化合物治疗各种疾病和/或疾病的方法,这些疾病与异常细胞生长有关,如自身免疫、炎症、类风湿关节炎、系统性红斑狼疮、动脉粥样硬化、溃疡性结肠炎、银屑病性关节炎、银屑病、克罗恩病、代谢和癌症疾病。本发明还提供包括本发明化合物的药学上可接受的组合物以及使用这些组合物的方法和制备本发明化合物的方法。
  • Design of chiral boronate-substituted acrylanilides.
    作者:Jason W.J Kennedy、Dennis G Hall
    DOI:10.1016/s0022-328x(03)00400-5
    日期:2003.8
    The [4 + 2] cycloaddition of ortho-boronoanilide dienophile 4 with cyclopentadiene was found to proceed faster than both its para isomer 8 and the unsubstituted derivative 6, thereby confirming that self-activation by internal coordination is operative in the case of 4. Chiral boronic esters derivatives 9-13 provided a small level of remote 1,8-stereoinduction transmitted through a putative tetrahedral stereogenic boronate complex. These results show that dialkoxyboronic esters can operate as weak, internal Lewis acids and activate carbonyl-containing functionalities in cycloaddition reactions. (C) 2003 Elsevier B.V. All rights reserved.
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