4-甲基-2,1,3-苯并噻二唑 | 1457-92-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 中文名称: 4-甲基-2,1,3-苯并噻二唑
• 英文名称: 4-Methyl-2,1,3-benzothiadiazol
• 英文别名: 4-methyl-2,1,3-benzothiadiazole；4-methylbenzo[c][1,2,5]thiadiazole；4-Methyl-benz-<2,1,3>-thiadiazol；4-Methyl-2,1,3-benzthiodiazol；4-Methyl-2,1,3-benzothiodiazol；4-Methyl-benzo[1,2,5]thiadiazole
• CAS: 1457-92-7
• 化学式: C₇H₆N₂S
• mdl: MFCD00126471
• 分子量: 150.204
• InChiKey: IYZKISWGGPKREZ-UHFFFAOYSA-N

物化性质

• 熔点：
  157.5-158.8℃
• 沸点：
  102-104℃ (12 Torr)
• 密度：
  1.297±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  92.6±9.1℃

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  | 室温 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Methylbenzo-2,1,3-thiadiazole
Synonyms: 4-Methylbenzo[c][1,2,5]thiadiazole

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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: 4-Methylbenzo-2,1,3-thiadiazole
CAS number: 1457-92-7

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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.
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: C7H6N2S
Molecular weight: 150.2

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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：

  4-甲基-2,1,3-苯并噻二唑 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 硝酸 作用下， 以 四氯化碳 、 乙醇 、 溶剂黄146 为溶剂， 生成 (7-nitro-benzo[1,2,5]thiadiazol-4-yl)-acetic acid
  参考文献：
  名称：

  Pesin,V.G. et al., Journal of general chemistry of the USSR, 1964, vol. 34, p. 1270 - 1273

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-二氨基甲苯 在 吡啶 、 盐酸 、 氯化亚砜 作用下， 以 水 为溶剂， 以57%的产率得到4-甲基-2,1,3-苯并噻二唑
  参考文献：
  名称：

  用于溶液处理有机光伏的罗丹宁侧翼非富勒烯受体

  摘要：

  合成了一种带有 3-乙基罗丹宁侧翼基团的新型小分子 FBR 作为非富勒烯电子受体，用于溶液处理的本体异质结有机光伏 (OPV)。采用了一种简单的合成路线，为大规模制备这种材料提供了潜力。采用聚（3-己基噻吩）（P3HT）作为供体聚合物和 FBR 作为受体的倒置 OPV 器件的功率转换效率（PCE）高达 4.1%。瞬态和稳态光谱表明供体和受体均产生高效、超快的电荷和光电流。超快瞬态吸收光谱用于研究极化子产生效率以及复合动力学。确定 P3HT:FBR 混合物高度混合，导致相对于具有 P3HT:PC60BM 的比较器件产生更多的电荷，但由于非理想的形态，也导致更快的重组，与 P3HT:PC60BM 器件相比，受体不会聚集到足以产生适当的渗透途径，从而阻止快速的非偶合重组. 尽管存在这种非最佳形态，P3HT:FBR 器件表现出比 P3HT:PC60BM 器件更好的性能，用作对照，表明该受体显示出进一步优化的巨大希望。

  DOI：

  10.1021/ja5110602

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Biomimetic hydrogen-bonding cascade for chemical activation: telling a nucleophile from a base
  作者：Hyunchang Park、Dongwhan Lee

  DOI：10.1039/d0sc05067a

  日期：——

  Hydrogen bonding-assisted polarization is an effective strategy to promote bond-making and bond-breaking chemical reactions. Taking inspiration from the catalytic triad of serine protease active sites, we have devised a conformationally well-defined benzimidazole platform that can be systematically functionalized to install multiple hydrogen bonding donor (HBD) and acceptor (HBA) pairs in a serial

  氢键辅助极化是促进成键和断键化学反应的有效策略。从丝氨酸蛋白酶活性位点的催化三联体中汲取灵感，我们设计了一个构象明确的苯并咪唑平台，该平台可以系统地功能化，以串行方式安装多个氢键供体 (HBD) 和受体 (HBA) 对。我们发现，越来越多的相互依赖和相互增强的 HBD-HBA 接触促进了荧光猝灭醛基与氰化物离子的成键反应，同时抑制了不希望的 Brønsted 酸碱反应。最先进的系统，通过迭代的规则发现研究发展起来，对 CN 做出快速和选择性的反应-在λ max = 450 nm 处产生大的（> 180 倍）荧光强度增强。
• Derivatives of Pyrido[2,3-d]pyrimidine, the Preparation Thereof, and the Therapeutic Application of the Same
  申请人：BOURRIE Bernard

  公开号：US20080176874A1

  公开（公告）日：2008-07-24

  The invention relates to derivatives of pyrido[2,3-d]pyrimidine, to the preparation thereof, and to the therapeutic application of the same.

  本发明涉及吡啶并[2,3-d]嘧啶衍生物，其制备方法以及它们的药用应用。
• THIAZOLIDINE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Aissaoui Hamed

  公开号：US20100113531A1

  公开（公告）日：2010-05-06

  The invention relates to novel thiazolidine derivatives of the formula (I) wherein A and R 1 are as described in the description and their use as medicaments, especially as orexin receptor antagonists.

  本发明涉及式(I)的新噻唑啉衍生物，其中A和R1如描述中所述，以及它们作为药物的使用，尤其是作为食欲素受体拮抗剂的使用。