2-(3-氯苯基)硫代乙酰氨 | 834861-72-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(3-氯苯基)硫代乙酰氨
• 中文别名: 2-(3-氯苯基)硫代乙酰胺
• 英文名称: 2-(3-chlorophenyl)ethanethioamide
• CAS: 834861-72-2
• 化学式: C₈H₈ClNS
• mdl: MFCD09757538
• 分子量: 185.677
• InChiKey: BEUTYXNSDJJDMU-UHFFFAOYSA-N

物化性质

• 熔点：
  101-103℃

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2930909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Chlorophenyl)ethanethioamide
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H301: Toxic if swallowed
P264: Wash thoroughly after handling
P270: Do not eat, drink or smoke when using this product
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P321: Specific treatment (see on this label)
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(3-Chlorophenyl)ethanethioamide
CAS number: 834861-72-2

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H8ClNS
Molecular weight: 185.7

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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, 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-(3-氯苯基)硫代乙酰氨 在 吡啶 、 盐酸 、 叠氮磷酸二苯酯 、 水 、 三乙胺 、 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 30.0h， 生成 N-[2-(3-chlorobenzyl)-4-methyl-1,3-thiazol-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
  参考文献：
  名称：

  THIAZOLE DERIVATIVE

  摘要：

  提供了一种对GPR52具有激动剂作用的化合物，该化合物可作为预防或治疗精神疾病如精神分裂症等的药物。一种由以下通式（I）表示的化合物：其中各个符号的定义如说明书中所述，或其盐形式。

  公开号：

  EP2530078A1
• 作为产物：
  描述：

  间氯氰苄 在 吡啶 、 硫化氢 、 三乙胺 作用下， 以47%的产率得到2-(3-氯苯基)硫代乙酰氨
  参考文献：
  名称：

  组胺H1受体配体。第一部分：新型的噻唑-4-乙胺胺衍生物：合成和体外药理学。

  摘要：

  已经合成了一系列2-取代的噻唑-4-吡啶胺，并测试了它们的组胺能H1-受体活性。具有2-苯基取代基的化合物，无论苯环上间位取代基的理化性质如何不同，均表现出较弱的H1激动活性，pD2值为4.35至5.36。当苯基被苄基取代时，所得化合物均表现出弱的H1-拮抗活性（pA2：4.14-4.82）。

  DOI：

  10.1016/s0014-827x(99)00060-9

文献信息

• Synthesis and antimycobacterial screening of new thiazolyl-oxazole derivatives
  作者：Yogita K. Abhale、Amit V. Sasane、Abhijit P. Chavan、Saddam Husen Shekh、Keshav K. Deshmukh、Sujit Bhansali、Laxman Nawale、Dhiman Sarkar、Pravin C. Mhaske

  DOI：10.1016/j.ejmech.2017.03.065

  日期：2017.5

  In the present study a series of 4-methyl-2-aryl-5-(2-aryl/benzyl thiazol-4-yl) oxazole (4a-v) have been synthesized and evaluated for their preliminary antitubercular, antimicrobial and cytotoxicity activity. Among all the synthesized compounds, 4v reported comparable activity against dormant M. tuberculosis H37Ra and M. bovis BCG strains with respect to standard drug rifampicin. The active compounds

  在本研究中，已经合成了一系列的4-甲基-2-芳基-5-（2-芳基/苄基噻唑-4-基）恶唑（4a-v），并对其初步的抗结核，抗微生物和细胞毒性活性进行了评估。在所有合成的化合物中，相对于标准药物利福平，4v报告了对休眠的结核分枝杆菌H37Ra和牛分枝杆菌BCG菌株相当的活性。使用MTT分析法进一步测试了来自抗结核研究的活性化合物的抗HeLa，A549和PANC-1细胞系的抗增殖活性，并且在评估的最大浓度下未显示出明显的细胞毒性活性。此外，发现合成的化合物具有潜在的抗菌活性，MIC范围为2.1-26.8μg/ mL。高效力，
• Histamine H1 receptor ligands
  作者：K. Walczyński、H. Timmerman、O.P. Zuiderveld、M.Q. Zhang、R. Glinka

  DOI：10.1016/s0014-827x(99)00060-9

  日期：1999.8

  A series of 2-substituted thiazol-4-ylethanamines have been synthesized and tested for their histaminergic H1-receptor activities. The compounds with 2-phenyl substitution, regardless of the different physicochemical properties of the meta-substituents at the phenyl ring, showed weak H1-agonistic activity with pD2 values ranging from 4.35 to 5.36. When the phenyl group was replaced by a benzyl group

  已经合成了一系列2-取代的噻唑-4-吡啶胺，并测试了它们的组胺能H1-受体活性。具有2-苯基取代基的化合物，无论苯环上间位取代基的理化性质如何不同，均表现出较弱的H1激动活性，pD2值为4.35至5.36。当苯基被苄基取代时，所得化合物均表现出弱的H1-拮抗活性（pA2：4.14-4.82）。
• THIAZOLE DERIVATIVE
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP2530078A1

  公开（公告）日：2012-12-05

  Provided is a compound having an agonist action on GPR52, which is useful as a prophylactic or therapeutic drug for mental diseases such as schizophrenia and the like, and the like. A compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  提供了一种对GPR52具有激动剂作用的化合物，该化合物可作为预防或治疗精神疾病如精神分裂症等的药物。一种由以下通式（I）表示的化合物：其中各个符号的定义如说明书中所述，或其盐形式。