3-乙炔基吲哚 | 62365-78-0

• 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: 3-乙炔基吲哚
• 中文别名: 3-乙炔基-吲哚
• 英文名称: 3-ethynyl-1H-indole
• CAS: 62365-78-0
• 化学式: C₁₀H₇N
• 分子量: 141.172
• InChiKey: UJJFTIBNCODKOS-UHFFFAOYSA-N

物化性质

• 熔点：
  109-111 °C
• 沸点：
  300.6±15.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  15.8
• 氢给体数：
  1
• 氢受体数：
  0

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Ethynylindole
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: 3-Ethynylindole
CAS number: 62365-78-0

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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: C10H7N
Molecular weight: 141.2

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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：

  3-乙炔基吲哚 在 sodium sulfide 、 copper diacetate 作用下， 以 吡啶 、 乙醇 为溶剂， 反应 112.0h， 生成 2,5-di(3-indolyl)thiophene
  参考文献：
  名称：

  Kamenskii, A. B.; Smushkevich, Yu. I.; Livshits, A. I., Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, # 4, p. 665 - 671

  摘要：

  DOI：
• 作为产物：
  描述：

  3-((trimethylsilyl)ethynyl)-1H-indole 在 甲醇 、 potassium carbonate 作用下， 反应 2.0h， 以41.7%的产率得到3-乙炔基吲哚
  参考文献：
  名称：

  SELECTIVE ALPHA-7 NICOTINIC RECEPTOR AGONISTS AND METHODS FOR MAKING AND USING THEM

  摘要：

  在另一种实施方式中，提供了对α7尼古丁乙酰胆碱受体（α7 nAChR）具有高亲和力的选择性激动剂，基于受体占据和响应的选择性尼古丁受体亚型和配体门控离子通道亚型的筛选方法，行为评估用于在施用东莨菪碱后逆转认知障碍，随时间增强记忆保留，包括表征和高效筛选受体亚型选择性的制备和使用方法的制药组合物和配方以及包括它们的装置，提供了具有高亲和力和选择性结合的替代抗1,2,3-三唑化合物，例如5-（1-（2-（哌啶-1-基）乙基）-1H-1,2,3-三唑-4-基）-1H-吲哚（“IND1”），5-（（喹啉-3-基）-1H-1,2,3-三唑-4-基）-1H-吲哚（“IND8”）和3-（4-羟基苯基-1,2,3-三唑-1-基）喹啉（“QND8”）。在另一种实施方式中，提供了制造产品，例如泵、装置、注射器等，其中包括本文提供的化合物、制药组合物或配方。

  公开号：

  US20180244653A1

文献信息

• [EN] A CONJUGATE OF AN AMANITA TOXIN WITH BRANCHED LINKERS<br/>[FR] CONJUGUÉ D'UNE TOXINE D'AMANITE AVEC DES LIEURS RAMIFIÉS
  申请人：HANGZHOU DAC BIOTECH CO LTD

  公开号：WO2020155017A1

  公开（公告）日：2020-08-06

  Provided herein is the conjugation of an amanita toxin compound to a cell-binding molecule with branched linkers for having better targeted treatment of abnormal cells. It also relates to a branched-linkage method of conjugation of an amanita molecule to a cell-binding ligand, as well as methods of using the conjugate in targets treatment of cancer, infection and autoimmune disease.

  本文提供了一种将鹅膏菌毒素化合物与具有分支连接物的细胞结合分子结合，以实现更好地针对异常细胞进行治疗。它还涉及将鹅膏菌分子与细胞结合配体结合的分支连接方法，以及在癌症、感染和自身免疫疾病治疗中使用该结合物的方法。
• [EN] CONJUGATES OF A CELL-BINDING MOLECULE WITH CAMPTOTHECIN ANALOGS<br/>[FR] CONJUGUÉS D'UNE MOLÉCULE DE LIAISON CELLULAIRE AVEC DES ANALOGUES DE CAMPTOTHÉCINE
  申请人：HANGZHOU DAC BIOTECH CO LTD

  公开号：WO2021212638A1

  公开（公告）日：2021-10-28

  Provided are conjugates of camptothecin analogs with a cell-binding molecule of formula (I), wherein R1, R2, R3, R4, R5, X, L, n, m, T and ----- are defined herein. It also provides methods of making the conjugates of camptothecin analogs to a cell-binding agent, as well as methods of using the conjugates in targeted treatment of cancer, infection, and immunological disorders.

  提供了与公式（I）中的细胞结合分子结合的紫杉醇类似物的共轭物，其中R1、R2、R3、R4、R5、X、L、n、m、T和-----在此定义。还提供了制备紫杉醇类似物与细胞结合剂的共轭物的方法，以及在靶向治疗癌症、感染和免疫性疾病中使用这些共轭物的方法。
• Copper-Catalyzed Arylative Meyer-Schuster Rearrangement of Propargylic Alcohols to Complex Enones Using Diaryliodonium Salts
  作者：Beatrice S. L. Collins、Marcos G. Suero、Matthew J. Gaunt

  DOI：10.1002/anie.201301529

  日期：2013.5.27

  Free choice: A copper‐catalyzed arylative Meyer–Schuster rearrangement is described. The reaction is compatible with a range of substituted propargylic alcohols and diaryliodonium salts and delivers complex trisubstituted enone products selectively as the E isomers.

  自由选择：描述了铜催化的芳基Meyer-Schuster重排。该反应与一系列取代的炔丙醇和二芳基碘鎓盐相容，并选择性地以E异构体形式输送复杂的三取代烯酮产物。
• Novel pyrrolo (2,3-b)pyridine derivatives, the preparation and the pharmaceutical use thereof in the form of kinase inhibitors
  申请人：Wentzler Sylvie

  公开号：US20070093480A1

  公开（公告）日：2007-04-26

  Novel compounds of formula (I): or pharmaceutically acceptable salts thereof, wherein R, R1, R2, R3, R4, R5, and R6 have the meanings given in the description, pharmaceutical compositions comprising said compounds and use thereof as protein kinase inhibitors.

  化合物的新颖结构如下（I）：或其药学上可接受的盐，其中R、R1、R2、R3、R4、R5和R6的含义如描述中所述，包括所述化合物的药物组合物以及将其用作蛋白激酶抑制剂的用途。
• Direct Alkynylation of Indole and Pyrrole Heterocycles
  作者：Jonathan P. Brand、Julie Charpentier、Jérôme Waser

  DOI：10.1002/anie.200905419

  日期：2009.11.23

  yielding, operationally simple (room temperature, no dry solvents or inert conditions, commercially available catalyst) reaction for the introduction of silylacetylenes on a large range of indole and pyrrole heterocycles with a wide range of functional groups (see scheme).

  容易做它：benziodoxolone炔碘剂的独特性能1和金催化剂已经允许高的屈服，操作简单（室温，无干燥溶剂或在惰性条件，可商购的催化剂）反应，用于在大的引入silylacetylenes的发展范围广泛的带有各种官能团的吲哚和吡咯杂环（参见方案）。