2-氯-N-(2,3-二氢苯并[1,4]二噁英-6-基)-乙酰胺 | 42477-07-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 中文名称: 2-氯-N-(2,3-二氢苯并[1,4]二噁英-6-基)-乙酰胺
• 中文别名: 2-氯-N-2,3-二氢-1,4-苯并二氧杂芑-6-基乙酰胺；2-氯-N-(2,3-二氢-1,4-苯并二氧杂芑-7-基)乙酰胺；2-氯-N-(2,3-二氢-苯并[1,4]二氧杂芑-6-基)-乙酰胺
• 英文名称: 2-chloro-N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
• 英文别名: 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• CAS: 42477-07-6
• 化学式: C₁₀H₁₀ClNO₃
• mdl: MFCD00495167
• 分子量: 227.647
• InChiKey: IRXZWUUWXXDGEN-UHFFFAOYSA-N

物化性质

• 沸点：
  412.8±45.0 °C(Predicted)
• 密度：
  1.398±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2932999099

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
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: 2-Chloro-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CAS number: 42477-07-6

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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: C10H10ClNO3
Molecular weight: 227.6

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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, hydrogen chloride.

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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：

  2-氯-N-(2,3-二氢苯并[1,4]二噁英-6-基)-乙酰胺 、 2-甲氧基乙胺 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)acetamide
  参考文献：
  名称：

  [EN] COMPOUNDS, COMPOSITIONS AND METHODS USEFUL FOR CHOLESTEROL MOBILISATION
  [FR] COMPOSÉS, COMPOSITIONS ET MÉTHODES UTILES POUR LA MOBILISATION DU CHOLESTÉROL

  摘要：

  公开号：

  WO2012054535A3
• 作为产物：
  描述：

  6-硝基-1,4-苯并二氧杂环 在 乙醇 、 钯 、 丙酮 作用下， 生成 2-氯-N-(2,3-二氢苯并[1,4]二噁英-6-基)-乙酰胺
  参考文献：
  名称：

  Renzi et al., Gazzetta Chimica Italiana, 1956, vol. 86, p. 1362,1364

  摘要：

  DOI：

文献信息

• Improving the solubility of anti-proliferative thieno[2,3-b]quinoline-2-carboxamides
  作者：Natalie A. Haverkate、Michelle van Rensburg、Sisira Kumara、Jóhannes Reynisson、Euphemia Leung、Lisa I. Pilkington、David Barker

  DOI：10.1016/j.bmc.2021.116092

  日期：2021.5

  series, all based on the thieno[2,3-b]pyridine core structure. Overall, it was found that introducing alternative heterocycles did not notably improve the solubility or retain anti-proliferative activity seen in previously-reported analogues. However, pleasingly it was discovered, that the best strategy for improving the solubility was the alteration of the appended alkyl ring to introduce polar groups such

  噻吩并[2,3- b ]吡啶是一类化合物，以其对一系列人类癌细胞系的有效抗增殖活性而著称。在这项研究中，制定了许多策略来生成与先前探索的此类化合物相比具有改善的水溶性同时保留有效的抗增殖作用的类似物。在此，我们报道了 80 种新型化合物的合成，包括两个系列，均基于噻吩并 [2,3- b]吡啶核心结构。总体而言，发现引入替代杂环并没有显着提高溶解度或保留先前报道的类似物中所见的抗增殖活性。然而，令人高兴地发现，提高溶解度的最佳策略是改变附加的烷基环以引入极性基团，例如醇、酮和取代的胺基团。除了这一发现之外，我们还发现了一种噻吩并 [2,3- b ] 吡啶，15e，它具有更大的水溶性，这在此类化合物中是前所未有的，它也是癌细胞生长的有效抑制剂，IC 50在纳摩尔范围内。这种新的先导结构将成为未来探索此类化合物的基础。
• [EN] FEM1B PROTEIN BINDING AGENTS AND USES THEREOF<br/>[FR] AGENTS SE LIANT À LA PROTÉINE FEM1B ET UTILISATIONS ASSOCIÉES
  申请人：UNIV CALIFORNIA

  公开号：WO2021183431A1

  公开（公告）日：2021-09-16

  Disclosed herein, inter alia, are compounds for binding FEMIB protein and uses thereof. In an aspect, provided herein is a pharmaceutical composition including a compound as described herein and a pharmaceutically acceptable excipient.

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  作者：Mukesh Gangar、Sandeep Goyal、Digambar Raykar、Princy Khurana、Ashwita M. Martis、Avijit Goswami、Ishani Ghoshal、Ketul V. Patel、Yadav Nagare、Santosh Raikar、Apurba Mukherjee、Rajath Cyriac、Jean-François Paquin、Aditya Kulkarni

  DOI：10.1016/j.bioorg.2021.105549

  日期：2022.2

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• [EN] COMPOSITONS AND METHODS FOR MODULATING UBA5<br/>[FR] COMPOSITIONS ET PROCÉDÉS DE MODULATION D'UBA5
  申请人：UNIV CALIFORNIA

  公开号：WO2018144869A1

  公开（公告）日：2018-08-09

  Disclosed herein, inter alia, are compositions and methods useful for inhibiting ubiquitin-like modifier activating enzyme 5.

  在此披露的是用于抑制泛素样修饰激活酶5的组合物和方法。
• [EN] COMPOSITIONS AND METHODS FOR MODULATING PPP2R1A<br/>[FR] COMPOSITIONS ET MÉTHODES PERMETTANT DE MODULER LE PPP2R1A
  申请人：UNIV CALIFORNIA

  公开号：WO2018144871A1

  公开（公告）日：2018-08-09

  Disclosed herein, inter alia, are compositions and methods useful for modulating PPP2R1 A and for the treatment of cancer.

  本文披露了用于调节PPP2R1 A并用于癌症治疗的组合物和方法。