4-硼-2-噻吩羧酸-2-甲酯 | 957062-52-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 4-硼-2-噻吩羧酸-2-甲酯
• 英文名称: (5-(methoxycarbonyl)thiophen-3-yl)boronic acid
• 英文别名: (5-methoxycarbonylthiophen-3-yl)boronic acid
• CAS: 957062-52-1
• 化学式: C₆H₇BO₄S
• mdl: MFCD09800878
• 分子量: 185.996
• InChiKey: MGDKHNFETCRNRQ-UHFFFAOYSA-N

物化性质

• 沸点：
  386.7±52.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  95
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P330,P363,P501
• 危险性描述：
  H302,H312,H332

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(Methoxycarbonyl)thiophene-3-boronic acid
Synonyms: Methyl 4-boronothiophene-2-carboxylate; 5-(Methoxycarbonyl)thiophen-3-ylboronic acid

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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: 5-(Methoxycarbonyl)thiophene-3-boronic acid
CAS number: 957062-52-1

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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: C6H7BO4S
Molecular weight: 186.0

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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, sulfur 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-硼-2-噻吩羧酸-2-甲酯 在 双氧水 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 以62%的产率得到4-hydroxy-2-methoxycarbonylthiophene
  参考文献：
  名称：

  [EN] NOVEL HETEROCYCLIC COMPOUNDS AS BET INHIBITORS
  [FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE BET

  摘要：

  提供了化学式（I）的杂环化合物作为溴结构域和外端（BET）抑制剂，包括这些化合物的药物组合物，它们的合成以及它们用于治疗疾病和病况的用途，其中抑制一个或多个BET溴结构域能够产生益处。

  公开号：

  WO2022012456A1
• 作为产物：
  描述：

  4-溴噻吩-2-甲酸甲酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 sodium periodate 、 ammonium acetate 、 potassium acetate 作用下， 以 1,4-二氧六环 、 水 、 丙酮 为溶剂， 反应 4.0h， 生成 4-硼-2-噻吩羧酸-2-甲酯
  参考文献：
  名称：

  [EN] NOVEL HETEROCYCLIC COMPOUNDS AS BET INHIBITORS
  [FR] NOUVEAUX COMPOSÉS HÉTÉROCYCLIQUES EN TANT QU'INHIBITEURS DE BET

  摘要：

  提供了化学式（I）的杂环化合物作为溴结构域和外端（BET）抑制剂，包括这些化合物的药物组合物，它们的合成以及它们用于治疗疾病和病况的用途，其中抑制一个或多个BET溴结构域能够产生益处。

  公开号：

  WO2022012456A1

文献信息

• [EN] HETEROARYL COMPOUNDS USEFUL AS INHIBITORS OF SUMO ACTIVATING ENZYME<br/>[FR] COMPOSÉS HÉTÉROARYLE UTILES EN TANT QU'INHIBITEURS DE L'ENZYME D'ACTIVATION SUMO
  申请人：DUFFEY MATTHEW O

  公开号：WO2016004136A1

  公开（公告）日：2016-01-07

  Disclosed are chemical entities which are compounds of formula (I); or pharmaceutically acceptable salts thereof; wherein Y, Ra, Ra', Rb, Rc, X1, X2, X3, Rd, Z1, and Z2 have the values described herein and stereochemical configurations depicted at asterisked positions indicate absolute stereochemistry. Chemical entities according to the disclosure can be useful as inhibitors of Sumo Activating Enzyme (SAE). Further provided are pharmaceutical compositions comprising a compound of the disclosure and methods of using the compositions in the treatment of proliferative, inflammatory, cardiovascular, and neurodegenerative diseases or disorders.

  公开了公式(I)的化合物或其药物可接受的盐； 其中Y、Ra、Ra'、Rb、Rc、X1、X2、X3、Rd、Z1和Z2具有本文所述的值，并且星号位置表示的立体化学配置指示绝对立体化学。 根据本公开的化学实体可用作Sumo激活酶（SAE）的抑制剂。 进一步提供了包含本公开化合物的药物组合物以及使用该组合物治疗增殖性、炎症性、心血管和神经退行性疾病或病症的方法。
• [EN] FACTOR XIa INHIBITORS<br/>[FR] INHIBITEURS DU FACTEUR XIA
  申请人：MERCK SHARP & DOHME

  公开号：WO2015164308A1

  公开（公告）日：2015-10-29

  The present invention provides a compound of Formula (I) and pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing thromboses, embolisms, hypercoagulability or fibrotic changes. The compounds are selective Factor XIa inhibitors or dual inhibitors of Factor XIa and plasma kallikrein.

  本发明提供了一种化合物(I)及包含一种或多种所述化合物的药物组合物，以及使用所述化合物用于治疗或预防血栓、栓塞、高凝血性或纤维变化的方法。这些化合物是选择性因子XIa抑制剂或因子XIa和血浆激肽原的双重抑制剂。
• [EN] HETEROARYLAMIDE INHIBITORS OF TBK1<br/>[FR] INHIBITEURS HÉTÉROARYLAMIDE DE TBK1
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2015134171A1

  公开（公告）日：2015-09-11

  The present invention provides compounds of formula 1: which are useful as inhibitors of TBK-1, pharmaceutical compositions thereof, methods for treatment of conditions associated with TBK1, processes for making the compounds and intermediates thereof.

  本发明提供了化合物的公式1：这些化合物可用作TBK-1的抑制剂，以及与之相关的药物组合物、治疗与TBK1相关疾病的方法、制备这些化合物及其中间体的工艺。
• [EN] SUBSTITUTED 1,5-NAPHTHYRIDINES OR QUINOLINES AS ALK5 INHIBITORS<br/>[FR] 1,5-NAPHTYRIDINES OU QUINOLÉINES SUBSTITUÉES EN TANT QU'INHIBITEURS D'ALK5
  申请人：THERAVANCE BIOPHARMA R&D IP LLC

  公开号：WO2021102468A1

  公开（公告）日：2021-05-27

  The present disclosure provides inhibitors of activin receptor-like kinase 5 (ALK5). Also disclosed are methods to modulate the activity of ALK5 and methods of treatment of disorders mediated by ALK5.

  本公开提供了激活素受体样激酶5（ALK5）的抑制剂。还公开了调节ALK5活性的方法和通过ALK5介导的疾病的治疗方法。
• [EN] TrkA KINASE INHIBITORS, COMPOSITIONS AND METHODS THEREOF<br/>[FR] INHIBITEURS DE LA KINASE TRKA, COMPOSITIONS ET PROCÉDÉS ASSOCIÉS
  申请人：MERCK SHARP & DOHME

  公开号：WO2016161572A1

  公开（公告）日：2016-10-13

  The present invention is directed to bicyclic heteroaryl benzamide compounds of formulas (I) which are tropomyosin-related kinase (Trk) family protein kinase inhibitors, and hence are useful in the treatment of pain, inflammation, cancer, restenosis, atherosclerosis, psoriasis, thrombosis, a disease, disorder, injury, or malfunction relating to dysmyelination or demyelination or a disease or disorder associated with abnormal activities of nerve growth factor (NGF) receptor TrkA.

  本发明涉及式(I)所示的二环杂芳基苯甲酰胺化合物，该化合物是肌动蛋白相关激酶（Trk）家族蛋白激酶抑制剂，因此可用于治疗疼痛、炎症、癌症、再狭窄、动脉粥样硬化、银屑病、血栓形成、与髓鞘形成不良或脱髓鞘相关的疾病、障碍、损伤或功能障碍，或与神经生长因子（NGF）受体TrkA的异常活性相关的疾病或障碍。