3-氟硫代苯甲酰胺 | 72505-20-5

• 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: 3-氟硫代苯甲酰胺
• 英文名称: 3-fluorobenzothioamide
• 英文别名: 3-fluorobenzenecarbothioamide；3-fluorobenzene-1-carbothioamide；3-Fluorothiobenzamide
• CAS: 72505-20-5
• 化学式: C₇H₆FNS
• mdl: MFCD04973323
• 分子量: 155.196
• InChiKey: JWJGEQSGAYIZRD-UHFFFAOYSA-N

物化性质

• 熔点：
  110 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  58.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 安全说明：
  S26,S36/37/39
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluorothiobenzamide
Synonyms: 3-Fluorobenzenecarbothioamide

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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: 3-Fluorothiobenzamide
CAS number: 72505-20-5

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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.
Store in closed vessels.
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: C7H6FNS
Molecular weight: 155.2

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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, hydrogen fluoride, 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：

  3-氟硫代苯甲酰胺 在 氯化亚砜 、 三乙胺 、 肼 作用下， 以 甲醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 0.67h， 生成 (Z)-isopropyl 3-(5-(3-fluorophenyl)-4H-1,2,4-triazol-3-yl)acrylate
  参考文献：
  名称：

  [EN] NUCLEAR TRANSPORT MODULATIORS AND USES THEREOF
  [FR] MODULATEURS DE TRANSPORT NUCLÉAIRE ET LEURS UTILISATIONS

  摘要：

  公开号：

  WO2011109799A8
• 作为产物：
  描述：

  3-氟苯腈 在 吡啶 、 ammonium sulfide 、 三乙胺 作用下， 以 水 为溶剂， 以82%的产率得到3-氟硫代苯甲酰胺
  参考文献：
  名称：

  好氧可见光诱导分子间 S-N 键构建：在无光敏剂条件下由硫代酰胺合成 1,2,4-噻二唑

  摘要：

  在无光敏剂的条件下，通过可见光诱导硫代酰胺的氧化环化，开发了一种伴随合成 1,2,4-噻二唑的 S-N 构建的绿色方法。

  DOI：

  10.1002/ejoc.202100440

文献信息

• Design, synthesis and Structure–activity relationship studies of new thiazole-based free fatty acid receptor 1 agonists for the treatment of type 2 diabetes
  作者：Zheng Li、Qianqian Qiu、Xue Xu、Xuekun Wang、Lei Jiao、Xin Su、Miaobo Pan、Wenlong Huang、Hai Qian

  DOI：10.1016/j.ejmech.2016.02.040

  日期：2016.5

  The free fatty acid receptor 1 (FFA1/GPR40) has attracted interest as a novel target for the treatment of type 2 diabetes. Several series of FFA1 agonists including TAK-875, the most advanced compound terminated in phase III studies due to concerns about liver toxicity, have been hampered by relatively high molecular weight and lipophilicity. Aiming to develop potent FFA1 agonists with low risk of

  游离脂肪酸受体1（FFA1 / GPR40）作为治疗2型糖尿病的新靶标已引起人们的关注。相对较高的分子量和亲脂性阻碍了包括FAK1激动剂在内的数个系列的FFA1激动剂（由于对肝毒性的担忧而在III期研究中终止的最先进的化合物）。为了通过降低亲脂性来开发具有低肝毒性风险的有效FFA1激动剂，TAK-875的中间苯基被11个极性五元杂芳族化合物所取代。随后，对SAR的系统探索和分子建模的应用导致了化合物44的鉴定，它是一种出色的FFA1激动剂，在正常和2型糖尿病小鼠中均具有强大的降血糖作用，即使在两倍摩尔的TAK-875剂量下也具有低血糖风险和肝毒性。同时，指出了两个重要发现。首先，我们的噻唑系列中的甲基占据了一个小的疏水亚口袋，与TAK-875没有相互作用。此外，激动活性显示与噻唑核心和末端苯环之间的二面角具有良好的相关性。这些结果促进了对配体结合口袋的了解，并可能有助于设计更有希望的FFA1激动剂。
• MEDICINAL COMPOSITIONS
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1402900A1

  公开（公告）日：2004-03-31

  The present invention relates to an agent for the prophylaxis or treatment of pain, an agent for suppressing activation of osteoclast, and an inhibitor of osteoclast formation, which contains a p38 MAP kinase inhibitor and/or a TNF-α production inhibitor.

  本发明涉及一种用于预防或治疗疼痛的药剂，一种用于抑制破骨细胞活化的药剂，以及一种包含p38 MAP激酶抑制剂和/或TNF-α产生抑制剂的破骨细胞形成抑制剂。
• CONCOMITANT DRUGS
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1354603A1

  公开（公告）日：2003-10-22

  The present invention relates to a pharmaceutical agent containing one or more kinds of a p38 MAP kinase inhibitor and/or a TNF-α production inhibitor and one or more kinds of drugs selected from the group consisting of (1) a non-steroidal antiinflammatory drug, (2) a disease-modifying anti-rheumatic drug, (3) an anti-cytokine drug, (4) an immunomodulator, (5) a steroid and (6) a c-Jun N-terminal kinase inhibitor in combination. This combination agent is useful as a prophylactic or therapeutic agent of the diseases such as rheumatism, arthritis and the like, and other diseases.

  本发明涉及一种含有一种或多种p38 MAP激酶抑制剂和/或TNF-α产生抑制剂以及从（1）非甾体抗炎药、（2）疾病修饰性抗风湿药、（3）抗细胞因子药物、（4）免疫调节剂、（5）类固醇和（6）c-Jun N末端激酶抑制剂中选择的一种或多种药物的药物制剂。这种组合药剂可用作预防或治疗风湿病、关节炎等疾病以及其他疾病的药物。
• Synthesis and Antimicrobial Activities of Novel Series of 3-(4-(2-substituted thiazol-4-yl)phenyl)-2-(4-methyl-2-substituted thiazol-5-yl)thiazolidin-4-one Derivatives
  作者：Shivaji H. Shelke、Pravin C. Mhaske、Sachin Narkhade、Vivek D. Bobade

  DOI：10.1002/jhet.1789

  日期：2014.7

  In the present investigation, a novel series of 3‐(4‐(2‐substituted thiazol‐4‐yl)phenyl)‐2‐(4‐methyl‐2‐substituted thiazol‐5‐yl)thiazolidin‐4‐one derivatives were synthesized by condensation of 2‐substituted‐4‐methylthiazole‐5‐carbaldehyde with 4‐(2‐substituted thiazol‐4‐yl)benzenamine followed by cyclo‐condensation with thioglycolic acid in toluene. All the newly synthesized compounds were characterized

  在本研究中，一系列新的3-（4-（2-取代噻唑-4-基）苯基）-2-（4-甲基-2-取代噻唑-5基）噻唑烷-4-酮衍生物是合成方法是将2-取代4-甲基噻唑5-甲醛与4-（2-取代噻唑4-基）苯甲胺缩合，然后与巯基乙酸在甲苯中进行环缩合。所有新合成的化合物均通过光谱（IR，1 H NMR，13 C NMR和Mass）方法进行了表征。筛选标题化合物的定量抗菌活性（最小抑制浓度）。所有化合物7a，7b，7c，7d，7e，7f，7g，7h和8a，8b，8c，8d，8e，8f，8g，8h显示中度至良好的抗菌活性，而化合物（7a，7b，7c，7d，7e，7f，7g，7h）也显示中度抗真菌活性。
• 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）。