5-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吲哚啉 | 1062174-44-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硼烷
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 5-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吲哚啉
• 英文名称: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline
• 英文别名: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
• CAS: 1062174-44-0
• 化学式: C₁₄H₂₀BNO₂
• 分子量: 245.129
• InChiKey: ZYOHYGQNRQMVMG-UHFFFAOYSA-N

物化性质

• 沸点：
  372.7±31.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.95
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  30.5
• 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

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline
Synonyms:

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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-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indoline
CAS number: 1062174-44-0

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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: C14H20BNO2
Molecular weight: 245.1

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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：

  5-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吲哚啉 在 盐酸 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 水 、 potassium carbonate 、 三乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 1,4-二氧六环 、 乙醚 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 (3'R,4'S,5'R)-N-(9-((3-(4-amino-5-(1-(2-(3-(trifluoromethoxy)phenyl)acetyl)indolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-9-oxononyl)-6"-chloro-4'-(3-chloro-2-fluorophenyl)-2"-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3"-indoline]-5'-carboxamide
  参考文献：
  名称：

  [EN] NOVEL RIPK1 KINASE TARGETING PROTACS AND METHODS OF USE THEREOF
  [FR] NOUVELLES PROTACS CIBLANT LA KINASE RIPK1 ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本发明提供了新型小分子蛋白质降解靶向嵌合体（PROTACs），以及将其用作RIPK1激酶降解剂的方法。本文所描述的小分子PROTACs在治疗和/或预防RIPK1激酶相关疾病，如癌症、神经退行性疾病和炎症性疾病方面非常有用。还提供了使用所述化合物和组合物促进细胞中RIPK1激酶降解的方法。

  公开号：

  WO2022120118A1
• 作为产物：
  描述：

  N-BOC-5-溴吲哚啉 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride potassium acetate 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 17.5h， 生成 5-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吲哚啉
  参考文献：
  名称：

  [EN] BICYCLIC HETEROARYL COMPOUNDS AS GPR119 RECEPTOR AGONISTS
  [FR] COMPOSÉS HÉTÉROARYLES BICYCLIQUES EN TANT QU'AGONISTES DU RÉCEPTEUR GPR119

  摘要：

  本发明提供了一类新的双环杂环芳基化合物，其化学式表示为（I），包含这些化合物的药物组合物，以及它们在调节GPR119活性以治疗代谢紊乱及其并发症方面的用途，以及治疗代谢紊乱及其并发症的方法。

  公开号：

  WO2012103806A1

文献信息

• [EN] N-SUBSTITUTED HETEROCYCLIC DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES N-SUBSTITUÉS À TITRE D'INHIBITEURS DE KINASES
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2014125410A1

  公开（公告）日：2014-08-21

  The present invention provides N-substituted novel heterocyclic derivatives of formula (I) as protein kinase inhibitors, in which R1, R2 and 'n' have the same meanings given in the specification, and pharmaceutically acceptable salts thereof that are useful in the treatment and prevention in diseases or disorder, in particular their use in diseases or disorder where there is an advantage in inhibiting kinase enzyme, more particularly BTK enzyme. The present invention also provides methods for synthesizing and administering the kinase inhibitor compounds. The present invention also provides pharmaceutical formulations comprising at least one of the kinase inhibitor compounds together with a pharmaceutically acceptable carrier, diluent or excipient therefor.

  本发明提供了式（I）的N-取代新异环衍生物作为蛋白激酶抑制剂，其中R1、R2和'n'的含义与规范中给出的含义相同，并且其药学上可接受的盐在治疗和预防疾病或紊乱方面具有用处，特别是它们在抑制激酶酶有优势的疾病或紊乱中的用途，更特别是BTK酶。本发明还提供了合成和给予激酶抑制剂化合物的方法。本发明还提供了包含至少一种激酶抑制剂化合物的药物配方，以及药学上可接受的载体、稀释剂或赋形剂。
• Substituted 6,7-dihydro-5H-benzo[7]annulene compounds, processes for their preparation and therapeutic uses thereof
  申请人：Sanofi

  公开号：US09714221B1

  公开（公告）日：2017-07-25

  Compounds of formula (I): wherein R1 and R2 represent hydrogen or deuterium atoms; R3 represents a hydrogen atom or a —COOH, a —OH or a —OPO(OH)2 group; R4 represents a hydrogen atom or a fluorine atom; R5 represents a hydrogen atom or a —OH group; wherein at least one of R3 or R5 is different from a hydrogen atom; when R3 represents a —COOH, —OH or —OPO(OH)2 group, then R5 represents a hydrogen atom; when R5 represents a —OH group, then R3 and R4 represent hydrogen atoms; and R6 is selected from an optionally substituted phenyl, heteroaryl, cycloalkyl and heterocycloalkyl group; and the preparation and the therapeutic uses of the compounds of formula (I) as inhibitors and degraders of estrogen receptors, useful especially in the treatment of cancer.

  公式(I)的化合物：其中R1和R2代表氢原子或氘原子；R3代表氢原子或—COOH，—OH或—OPO(OH)2基团；R4代表氢原子或氟原子；R5代表氢原子或—OH基团；其中至少R3或R5不同于氢原子；当R3代表—COOH，—OH或—OPO(OH)2基团时，R5代表氢原子；当R5代表—OH基团时，R3和R4代表氢原子；R6选自可选地取代的苯基、杂芳基、环烷基和杂环烷基团；以及作为雌激素受体的抑制剂和降解剂的公式(I)化合物的制备和治疗方法，特别适用于癌症治疗。
• PYRAZOLOPYRIMIDINE ANALOGS AND THEIR USE AS MTOR KINASE AND PI3 KINASE INHIBITORS
  申请人：Zask Arie

  公开号：US20080234262A1

  公开（公告）日：2008-09-25

  The present invention relates to Pyrazolopyrimidine Analogs, methods of making Pyrazolopyrimidine Analogs, compositions comprising a Pyrazolopyrimidine Analog, and methods for treating mTOR-related disorders comprising administering to a subject in need thereof an effective amount of a Pyrazolopyrimidine Analog. The invention also relates to treating PI3K-related disorders comprising administering to a subject in need thereof an effective amount of a Pyrazolopyrimidine Analog.

  本发明涉及吡唑吡嘧啶类似物，制备吡唑吡嘧啶类似物的方法，包含吡唑吡嘧啶类似物的组合物，以及治疗mTOR相关疾病的方法，包括向需要的受试者施用有效量的吡唑吡嘧啶类似物。该发明还涉及治疗PI3K相关疾病的方法，包括向需要的受试者施用有效量的吡唑吡嘧啶类似物。
• Synthesis of Axially Chiral C–N Scaffolds via Asymmetric Coupling with Enantiopure Sulfinyl Iodanes
  作者：James Rae、Johanna Frey、Soufyan Jerhaoui、Sabine Choppin、Joanna Wencel-Delord、Françoise Colobert

  DOI：10.1021/acscatal.7b04343

  日期：2018.4.6

  Axially chiral C–N compounds are an emerging but scarcely investigated class of stereogenic molecules with potential applications as biologically active scaffolds and chiral ligands. The synthesis of these compounds is extremely challenging, and in particular, no metal-catalyzed asymmetric, intermolecular C–N coupling has been previously reported. Herein we disclose an intermolecular atropselective

  轴向手性C–N化合物是新兴的但很少研究的立体异构分子，具有潜在的生物活性支架和手性配体的应用。这些化合物的合成极具挑战性，尤其是以前没有金属催化的不对称分子间C–N偶联的报道。在这里，我们公开了分子间的阻转性C–N偶联，具有出色的立体选择性。这种Cu催化的转化是基于使用高活性偶联配偶体（即，手性碘烷带有非常便宜且无痕的亚砜助剂）。使用这种原始的邻位-亚砜碘化物使这种空前的偶合反应在室温下发生，从而确保了反应条件下偶合产物的高阻转性和阻转性。由于可能会对光学纯产品进行广泛的后修饰，因此现在可以使用一组C–N轴向手性支架。
• BICYCLIC HETEROARYL COMPOUNDS AS GPR119 RECEPTOR AGONISTS
  申请人：Xiao Dengming

  公开号：US20140018380A1

  公开（公告）日：2014-01-16

  The present invention provides a new class of bicyclic heteroaryl compounds represented by Formula I, pharmaceutical compositions containing these compounds, and their use for modulating the activity of GPR119 in the treatment of metabolic disorders and complications thereof, as well as methods for the treatment of the metabolic disorders and complications thereof.

  本发明提供了一类新的双环杂环芳烃化合物，其化学式为I，以及含有这些化合物的药物组合物，以及它们在治疗代谢紊乱及其并发症中调节GPR119活性的用途，以及治疗代谢紊乱及其并发症的方法。