2-(乙硫基)苯胺 | 13920-91-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 2-(乙硫基)苯胺
• 英文名称: 2-(ethylthio)aniline
• 英文别名: o-ethylthio-aniline；2-(ethylthio)benzenamine；2-(ethylsulfanyl)aniline；2-ethylsulfanylaniline
• CAS: 13920-91-7
• 化学式: C₈H₁₁NS
• 分子量: 153.248
• InChiKey: OXFMPJRLJLBBRQ-UHFFFAOYSA-N

物化性质

• 熔点：
  175 °C
• 沸点：
  97-99 °C(Press: 2.3 Torr)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  51.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P310,P302+P352,P304+P340,P305+P351+P338,P311,P330,P361,P363,P403+P233,P405,P501
• 危险品运输编号：
  2810
• 危险性描述：
  H301,H311,H315,H319,H331,H335
• 储存条件：
  存储条件：2-8°C，避光，并保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Ethylsulfanyl)aniline
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-(Ethylsulfanyl)aniline
CAS number: 13920-91-7

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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: C8H11NS
Molecular weight: 153.2

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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, 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：

  2-(乙硫基)苯胺 在 吡啶 、 氢氧化钾 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 9.0h， 生成 Ethyl-o-(methylamino)phenylsulfid
  参考文献：
  名称：

  Babudri, Francesco; Florio, Saverio; Vitrani, Anna Maria, Journal of the Chemical Society. Perkin transactions I, 1984, # 8, p. 1899 - 1903

  摘要：

  DOI：
• 作为产物：
  描述：

  1-ethylsulfanyl-2-nitrobenzene 在 乙醇 、 镍 作用下， 生成 2-(乙硫基)苯胺
  参考文献：
  名称：

  Gialdi; Baruffini, Farmaco, Edizione Scientifica, 1957, vol. 12, p. 206,212

  摘要：

  DOI：

文献信息

• Imidazoline derivatives as alpha-1A adrenoceptor ligands
  申请人：Bigham Eric Cleveland

  公开号：US06884801B1

  公开（公告）日：2005-04-26

  Compound of formula (I) or a pharmaceutically acceptable salt or solvate thereof are disclosed. Such compounds are useful in the treatment of Alpha-1A mediated diseases or conditions such as urinary incontinence.

  化合物的化学式（I）或其药用可接受的盐或溶剂的复合物已被披露。这些化合物在治疗Alpha-1A介导的疾病或症状，如尿失禁方面是有用的。
• HISTONE METHYLTRANSFERASE EZH2 INHIBITOR, PREPARATION METHOD AND PHARMACEUTICAL USE THEREOF
  申请人：ANCUREALL PHARMACEUTICAL (SHANGHAI) CO., LTD.

  公开号：US20190345139A1

  公开（公告）日：2019-11-14

  The invention relates to a histone methyltransferase EZH2 inhibitor, a preparation method and pharmaceutical use thereof. In particular, the invention relates to a compound represented by the general formula (I), a preparation method thereof, a pharmaceutical composition containing the same, and a use thereof as a histone methyltransferase EZH2 inhibitor for treating diseases associated with the histone methyltransferase EZH2, especially cancer. The definition of each substituents in the general formula (I) is same as the definition in the specification.

  这项发明涉及一种组蛋白甲基转移酶EZH2抑制剂，其制备方法和药用。具体而言，该发明涉及一种由通式（I）表示的化合物，其制备方法，含有该化合物的药物组合物，以及将其用作组蛋白甲基转移酶EZH2抑制剂治疗与组蛋白甲基转移酶EZH2相关的疾病，特别是癌症。通式（I）中每个取代基的定义与规范中的定义相同。
• Studies on antiallergy agents. III. Synthesis of 2-anilino-1,6-dihydro-6-oxo-5-pyrimidinecarboxylic acids and related compounds.
  作者：Kohji OZEKI、Teru ICHIKAWA、Hiroyuki TAKEHARA、Kenjiro TANIMURA、Makoto SATO、Hideya YAGINUMA

  DOI：10.1248/cpb.37.1780

  日期：——

  A series of 2-anilino-1,6-dihydro-6-oxo-5-pyrimidinecarboxylic acids with various substituents was synthesized and evaluated in the rat passive cutaneous anaphylaxis test for antiallergic activity. High activity by intraperitoneal and oral administrations was observed for the 3-trifluoromethyl and 2-alkoxyanilino derivatives (64, 79, 81, 82 and 85). Structure-activity relationships are discussed.

  合成了一系列具有各种取代基的2-苯胺基-1,6-二氢-6-氧代-5-嘧啶羧酸，并在大鼠被动皮肤过敏反应试验中评估了其抗过敏活性。对于3-三氟甲基和2-烷氧基苯胺基衍生物（64、79、81、82和85），观察到腹膜内和口服给药具有高活性。讨论了构效关系。
• Phosphine-Free Well-Defined Mn(I) Complex-Catalyzed Synthesis of Amine, Imine, and 2,3-Dihydro-1<i>H</i>-perimidine via Hydrogen Autotransfer or Acceptorless Dehydrogenative Coupling of Amine and Alcohol
  作者：Kalicharan Das、Avijit Mondal、Debjyoti Pal、Hemant Kumar Srivastava、Dipankar Srimani

  DOI：10.1021/acs.organomet.9b00131

  日期：2019.4.22

  report the synthesis of amines/imines directly from alcohol and amines via hydrogen autotransfer or acceptorless dehydrogenation catalyzed by well-defined phosphine-free Mn complexes. Both imines and amines can be obtained from the same set of alcohols and amines using the same catalyst, only by tuning the reaction conditions. The amount and nature of the base are found to be a highly important aspect for

  用无毒，富含地球的过渡金属代替昂贵的贵金属是催化的首要目标，如果使用对空气和水分稳定的配体支架，这将特别有意义。在本文中，我们报告了通过明确定义的无膦锰配合物催化的氢自动转移或无受体脱氢，直接从醇和胺中合成胺/亚胺。仅通过调节反应条件，就可以使用相同的催化剂从相同的一组醇和胺获得亚胺和胺。发现碱的量和性质对于观察到的选择性是非常重要的方面。伯胺和仲胺都已用作N-烷基化反应的底物。作为重点，我们展示了白藜芦醇衍生物的化学选择性合成。此外，还已经证明了H-亚嘧啶。还进行了密度泛函理论计算，以模拟反应路径并计算反应曲线。
• Cycloalkyl alkanoic acids as integrin receptor antagonists derivatives
  申请人：——

  公开号：US20040092538A1

  公开（公告）日：2004-05-13

  The present invention relates to a class of compounds represented by the Formula I 1 or a pharmaceutically acceptable salt thereof, pharmaceutical compositions comprising compounds of the Formula I, and methods of selectively inhibiting or antagonizing the &agr; v &bgr; 3 and/or &agr; v &bgr; 5 integrin.

  本发明涉及一类由公式I代表的化合物 1 或其药用可接受的盐，包含公式I化合物的药物组合物，以及选择性地抑制或拮抗α v β 3 和/或α v β 5 整合素的方法。