2-氯-N-乙基乙酰胺 | 105-35-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 2-氯-N-乙基乙酰胺
• 中文别名: N-乙基-2-氯乙酰胺
• 英文名称: 2-chloro-N-ethylacetamide
• 英文别名: N-ethylchloroacetamide；N-ethyl-2-chloroacetamide
• CAS: 105-35-1
• 化学式: C₄H₈ClNO
• mdl: MFCD00040868
• 分子量: 121.567
• InChiKey: JUBORNFANZZVJL-UHFFFAOYSA-N

物化性质

• 熔点：
  129 °C(Solv: benzene (71-43-2))
• 沸点：
  96 °C(Press: 13 Torr)
• 密度：
  1.086±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924199090
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-N-ethylacetamide
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-ethylacetamide
CAS number: 105-35-1

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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: C4H8ClNO
Molecular weight: 121.6

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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-乙基乙酰胺 在 sodium azide 、 五氯化磷 作用下， 生成 5-chloromethyl-1-ethyltetrazole
  参考文献：
  名称：

  胃抗溃疡活性剂的研究。二。四唑烷酰胺和相关化合物的合成。

  摘要：

  合成了一系列四唑烷酰胺，并测试了其对乙酸诱导的大鼠胃溃疡的抗溃疡活性。这些化合物是通过四唑链烷酸与各种胺通过混合酸酐法或酰氯法反应制得的。其中，发现3-[（（1-乙基-5-四唑基）甲硫基]丙酰胺（IIn）具有最强的活性。讨论了构效关系。

  DOI：

  10.1248/cpb.37.322
• 作为产物：
  描述：

  氯乙酰氯 在 乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 3.83h， 以81%的产率得到2-氯-N-乙基乙酰胺
  参考文献：
  名称：

  [EN] PREPARATION AND METHOD FOR USE IN THE TREATMENT OF RESPIRATORY DISEASES
  [FR] PRÉPARATION ET PROCÉDÉ D'UTILISATION POUR TRAITER DES MALADIES RESPIRATOIRES

  摘要：

  本公开涉及具有化学式Ia的新型活性化合物：固体制剂，用途和治疗或预防呼吸道疾病的方法，包括该化合物，并其制备方法。

  公开号：

  WO2014138975A1

文献信息

• [EN] PYRIMIDINE JAK INHIBITORS FOR THE TREATMENT OF SKIN DISEASES<br/>[FR] INHIBITEURS DE JAK À BASE DE PYRIMIDINE POUR LE TRAITEMENT DE MALADIES DE LA PEAU
  申请人：THERAVANCE BIOPHARMA R&D IP LLC

  公开号：WO2020219640A1

  公开（公告）日：2020-10-29

  The invention provides compounds of formula (I): or pharmaceutically-acceptable salts thereof, that are inhibitors of Janus kinases. The invention also provides pharmaceutical compositions comprising such compounds, and methods of using such compounds to treat inflammatory and autoimmune skin diseases.

  该发明提供了式(I)的化合物或其药用可接受盐，这些化合物是Janus激酶的抑制剂。该发明还提供了包含这些化合物的药物组合物，以及使用这些化合物治疗炎症性和自身免疫性皮肤疾病的方法。
• 野黄芩素衍生物及其制备方法和应用
  申请人：中国药科大学

  公开号：CN106883244B

  公开（公告）日：2018-11-30

  本发明公开了如式I所示的野黄芩素衍生物。本发明还公开了野黄芩素衍生物的制备方法。本发明还公开了野黄芩素衍生物在制备抗肿瘤药物方面的应用。本发明以野黄芩素为起始原料，合成了一系列A环具有苯并二氧六环结构，B环4’位连接脂溶性基团和水溶性基团的野黄芩素衍生物，该合成方法简单，具有较好的可操作性和反应收率。本发明公开的野黄芩素衍生物具有抑制多种肿瘤细胞增殖活性，活性优于或相当于野黄芩素，有望开发成为抗肿瘤药物。
• Heterocyclic amide derivatives and pharmaceutical use
  申请人：ICI Americas Inc.

  公开号：US04859692A1

  公开（公告）日：1989-08-22

  The invention concerns novel, pharmaceutically useful, amide derivatives of certain benzoheterocyclylalkanoic acids (and related tetrazoles and acylsulphonamides) of the formula I and salts thereof, wherein the radicals R.sup.1, R.sup.2, L, X, Y, Z, A.sup.1, Q, A.sup.2 and M have the meanings set out in the specification. The invention also includes pharmaceutical compositions incorporating a formula I compound or a salt thereof, a process for the manufacture of the said compound, together with intermediates for use in the latter process. ##STR1##

  本发明涉及某些苯并杂环基丙酸（及相关四唑和酰磺酰胺）的药用酰胺衍生物 I 及其盐，其中 R1、R2、L、X、Y、Z、A1、Q、A2 和 M 的含义如说明书中所述。本发明还包括含有 I 式化合物或其盐的药物组合物，制造所述化合物的过程以及用于该过程的中间体。
• Evaluation of glycolamide esters and various other esters of aspirin as true aspirin prodrugs
  作者：Niels Moerk Nielsen、Hans Bundgaard

  DOI：10.1021/jm00123a040

  日期：1989.3

  aryl esters of acetylsalicylic acid (aspirin) were synthesized and evaluated as potential prodrug forms of aspirin. N,N-Disubstituted glycolamide esters were found to be rapidly hydrolyzed in human plasma, resulting in the formation of aspirin as well as the corresponding salicylate esters. These in turn hydrolyzed rapidly to salicylic acid. The largest amount of aspirin formed from the esters were

  合成了一系列乙酰基水杨酸（阿司匹林）的乙醇酰胺，乙醇酸酯，（酰氧基）甲基，烷基和芳基酯，并将其评估为阿司匹林的潜在前药形式。N，N-二取代的乙醇酰胺酯被发现在人血浆中迅速水解，导致形成阿司匹林以及相应的水杨酸酯。这些反过来又迅速水解成水杨酸。在N，N-二甲基-和N，N-二乙基甘醇酰胺酯的情况下，由这些酯形成的最大量的阿司匹林分别为50和55％。用N，N-二甲基-和N，N-二乙基乙醇酰胺酯在血液中获得了相似的结果。未取代的和单取代的乙二酰胺酰胺酯以及大多数其他先前被认为是阿司匹林前体酯的酯已显示出仅水解为相应的水杨酸酯。测定了酯的亲脂性参数和水溶性，并讨论了有利于酯前药水解但以脱乙酰基为代价产生水杨酸酯的结构因素。关于阿司匹林的一些N，N-二取代的乙醇酰胺酯的特性，突出了它们作为潜在的阿司匹林前药的用途。
• Non-carboxylic acid inhibitors of aldose reductase based on N-substituted thiazolidinedione derivatives
  作者：Mohd Usman Mohd Siddique、Abhishek Thakur、Deepak Shilkar、Sabina Yasmin、Dominika Halakova、Lucia Kovacikova、Marta Soltesova Prnova、Milan Stefek、Orlando Acevedo、Gayathri Dasararaju、Velmurugan Devadasan、Susanta Kumar Mondal、Venkatesan Jayaprakash

  DOI：10.1016/j.ejmech.2021.113630

  日期：2021.11

  of dually active PPAR-modulators/aldose reductase (ALR2) inhibitors, 16 benzylidene thiazolidinedione derivatives, previously reported as partial PPARγ agonists, together with additional 18 structural congeners, were studied for aldose reductase inhibitory activity. While no compounds had dual property, our efforts led to the identification of promising inhibitors of ALR2. Eight compounds (11, 15–16

  为了寻找双重活性的 PPAR 调节剂/醛糖还原酶 (ALR2) 抑制剂，研究了 16 种亚苄基噻唑烷二酮衍生物（之前报道为部分 PPARγ 激动剂）以及另外 18 种结构同源物的醛糖还原酶抑制活性。虽然没有化合物具有双重特性，但我们的努力导致了有前途的 ALR2 抑制剂的鉴定。 33 种化合物库中的8 种化合物（ 11、15-16、20-24、30 ）被鉴定为ALR2的有效和选择性抑制剂。化合物21是最有效和选择性的抑制剂，针对ALR2和醛还原酶(ALR1)的IC 50值分别为0.95±0.11和13.52±0.81μM。进行分子对接和动力学研究，以了解决定效力和选择性的分子水平上的抑制剂-酶相互作用。对化合物21进行了进一步的计算机模拟和体外研究，以评估其药代动力学特征。由于酸性较低（p Ka = 9.8），该化合物可能具有优异的质膜渗透性并到达胞质 ALR2。这一事实加上出色的药物相似

表征谱图