2-(2-氯苯基)]硫代乙酰胺 | 673476-96-5

• 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-(2-氯苯基)]硫代乙酰胺
• 中文别名: 2-(2-氯苯基)乙烷硫代酰胺
• 英文名称: (2-chloro-phenyl)-thioacetic acid amide
• 英文别名: 2-Chlor-phenylthioacetamid；(2-Chlor-phenyl)-thioessigsaeure-amid；1-amino-2-(2-chlorophenyl)ethane-1-thione；2-(2-chlorophenyl)ethanethioamide
• CAS: 673476-96-5
• 化学式: C₈H₈ClNS
• 分子量: 185.677
• InChiKey: GNGSSBBHSWKFCD-UHFFFAOYSA-N

物化性质

• 溶解度：
  25.2 [ug/mL]

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：
  0.12
• 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-(2-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
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
Avoid breathing dust/fume/gas/mist/vapours/spray
P261:
P280: Wear protective gloves/protective clothing/eye protection/face protection
P301+P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-(2-Chlorophenyl)ethanethioamide
CAS number: 673476-96-5

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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.
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
Boiling point: No data
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-(2-氯苯基)]硫代乙酰胺 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 生成 2-[(2-Chlorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
  参考文献：
  名称：

  A catch-and-release strategy for the combinatorial synthesis of 4-acylamino-1,3-thiazoles as potential CDK5 inhibitors

  摘要：

  Two-dimensional libraries of 4-acylamino-1,3-thiazoles 9 were prepared via Curtius rearrangement of 1,3-thiazole-4-carbonyl azides 6, trapping of the intermediate isocyanates with oxime resin, and thermal regeneration of the isocyanates from the washed resin in the presence of nucleophiles. Several compounds proved to be selective inhibitors of CDK5/p25 versus the closely homologous CDK2/cyclin A enzyme, with the best analogue (43) possessing over 100-fold selectivity. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00726-1
• 作为产物：
  描述：

  邻氯苯乙腈 在 乙醇 、 硫化氢 作用下， 生成 2-(2-氯苯基)]硫代乙酰胺
  参考文献：
  名称：

  Mehner, Journal fur praktische Chemie (Leipzig 1954), 1900, vol. <2>62, p. 562

  摘要：

  DOI：

文献信息

• Vanilloid receptor ligands and their use in treatments
  申请人：Amgen Inc.

  公开号：US20040157845A1

  公开（公告）日：2004-08-12

  Compounds having the general structure 1 and compositions containing them, for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, migraine, cluster headache, mixed-vascular and non-vascular syndromes, tension headache, general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, inflammatory pain and associated hyperalgesia and allodynia, neuropathic pain and associated hyperalgesia and allodynia, diabetic neuropathy pain, causalgia, sympathetically maintained pain, deafferentation syndromes, asthma, epithelial tissue damage or dysfunction, herpes simplex, disturbances of visceral motility at respiratory, genitourinary, gastrointestinal or vascular regions, wounds, burns, allergic skin reactions, pruritus, vitiligo, general gastrointestinal disorders, gastric ulceration, duodenal ulcers, diarrhea, gastric lesions induced by necrotising agents, hair growth, vasomotor or allergic rhinitis, bronchial disorders or bladder disorders.

  具有一般结构1的化合物及含有它们的组合物，用于治疗急性、炎症性和神经痛、牙痛、普通头痛、偏头痛、集群头痛、混合血管和非血管综合症、紧张型头痛、普通炎症、关节炎、风湿病、骨关节炎、炎性肠道疾病、炎性眼部疾病、炎性或不稳定的膀胱疾病、牛皮癣、带有炎症成分的皮肤疾病、慢性炎症症状、炎症性疼痛及相关的过敏症和痛觉过敏、神经痛及相关的过敏症和痛觉过敏、糖尿病性神经病痛、烧灼性疼痛、交感神经维持性疼痛、去神经症候群、哮喘、上皮组织损伤或功能障碍、单纯疱疹、呼吸、泌尿生殖、胃肠道或血管区域内脏运动障碍、伤口、烧伤、过敏性皮肤反应、瘙痒、白癜风、普通胃肠道疾病、胃溃疡、十二指肠溃疡、腹泻、由坏死性剂引起的胃病变、头发生长、血管运动或过敏性鼻炎、支气管疾病或膀胱疾病。
• COMPOSITIONS AND METHODS RELATING TO HEAT SHOCK TRANSCRIPTION FACTOR ACTIVATING COMPOUNDS AND TARGETS THEREOF
  申请人：Thiele Dennis J.

  公开号：US20110112073A1

  公开（公告）日：2011-05-12

  The present invention relates to HSF activating compounds, methods for their discovery, and their research and therapeutic uses, as well as pharmaceutically acceptable salts, solvates, chelates, non-covalent complexes, prodrugs, mixtures (including both R and S enantiomeric forms and racemic mixtures thereof), and pharmaceutical Formulations thereof. In particular, the present invention provides compounds capable of facilitating HSF1 homotrimerization, and methods of using such compounds as therapeutic agents to treat a number of conditions associated with irregular HSF1 activity.

  本发明涉及HSF激活化合物，其发现方法，以及其研究和治疗用途，以及药学上可接受的盐类、溶剂化合物、螯合物、非共价络合物、前药、混合物（包括R和S对映体形式和它们的消旋混合物），以及其药物配方。具体而言，本发明提供了能够促进HSF1同聚三聚体化的化合物，以及使用这些化合物作为治疗剂治疗与异常HSF1活性相关的多种疾病的方法。
• NAMPT AND ROCK INHIBITORS
  申请人：Curtin Michael L.

  公开号：US20120122842A1

  公开（公告）日：2012-05-17

  Disclosed are compounds which inhibit the activity of NAMPT, compositions containing the compounds and methods of treating diseases during which NAMPT is expressed. Disclosed are compounds which inhibit the activity of ROCK, compositions containing the compounds and methods of treating diseases during which ROCK is expressed.

  公开了一种抑制NAMPT活性的化合物，包含该化合物的组合物和治疗NAMPT表达疾病的方法。公开了一种抑制ROCK活性的化合物，包含该化合物的组合物和治疗ROCK表达疾病的方法。
• Nampt and Rock Inhibitors
  申请人：AbbVie Inc.

  公开号：US20160031880A1

  公开（公告）日：2016-02-04

  Disclosed are compounds which inhibit the activity of NAMPT, compositions containing the compounds and methods of treating diseases during which NAMPT is expressed. Disclosed are compounds which inhibit the activity of ROCK, compositions containing the compounds and methods of treating diseases during which ROCK is expressed.

  本发明涉及抑制NAMPT活性的化合物、含有该化合物的组合物以及治疗表达NAMPT的疾病的方法。本发明还涉及抑制ROCK活性的化合物、含有该化合物的组合物以及治疗表达ROCK的疾病的方法。
• SUBSTITUTED PYRAZOLES AS HEAT SHOCK TRANSCRIPTION FACTOR ACTIVATORS
  申请人：DUKE UNIVERSITY

  公开号：US20160221958A1

  公开（公告）日：2016-08-04

  The present invention relates to HSF activating compounds, methods for their discovery, and their research and therapeutic uses, as well as pharmaceutically acceptable salts, solvates, chelates, non-covalent complexes, prodrugs, mixtures (including both R and S enantiomeric forms and racemic mixtures thereof), and pharmaceutical Formulations thereof. In particular, the present invention provides compounds capable of facilitating HSF1 homotrimerization, and methods of using such compounds as therapeutic agents to treat a number of conditions associated with irregular HSF1 activity.

  本发明涉及HSF激活化合物，其发现方法以及它们的研究和治疗用途，以及其药学上可接受的盐，溶剂化物，螯合物，非共价复合物，前药，混合物（包括R和S对映体形式和它们的混合物），以及其制剂。特别是，本发明提供了能够促进HSF1同源三聚体形成的化合物，以及使用这些化合物作为治疗剂治疗与不规则HSF1活性相关的多种疾病的方法。