2-氨基-4-甲基噻吩-3-甲腈 | 4623-55-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 2-氨基-4-甲基噻吩-3-甲腈
• 英文名称: 2-amino-4-methylthiophene-3-carbonitrile
• 英文别名: 2-amino-3-cyano-4-methylthiophene
• CAS: 4623-55-6
• 化学式: C₆H₆N₂S
• mdl: MFCD00277568
• 分子量: 138.193
• InChiKey: VVLPOLLOKMOHOP-UHFFFAOYSA-N

物化性质

• 熔点：
  118-119 °C
• 沸点：
  311.4±42.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  78
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P301+P310,P311
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H331
• 储存条件：
  室温、密封、干燥保存

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-4-methylthiophene-3-carbonitrile
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-Amino-4-methylthiophene-3-carbonitrile
CAS number: 4623-55-6

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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: C6H6N2S
Molecular weight: 138.2

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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-氨基-4-甲基噻吩-3-甲腈 在 甲醇 、 氨 、 四氯化锡 、 N,N-二(三甲基硅基)乙酰胺 作用下， 生成 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylthieno[2,3-d]pyrimidin-2-one
  参考文献：
  名称：

  Patil, Vemanna D.; Wise, Dean S.; Townsend, Leroy B., Journal of the Chemical Society. Perkin transactions I, 1980, p. 1853 - 1858

  摘要：

  DOI：
• 作为产物：
  描述：

  丙酮 、 丙二腈 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 氯化胆碱 、 尿素 、 sodium hydroxide 作用下， 以 水 为溶剂， 以73%的产率得到2-氨基-4-甲基噻吩-3-甲腈
  参考文献：
  名称：

  绿色化学方法：在深共熔溶剂中通过Gewald反应直接一锅合成2-氨基噻吩衍生物

  摘要：

  摘要研究了胆碱氯化物/尿素作为一种低共熔溶剂的协同作用，该反应是通过酮或醛与活化腈和NaOH催化的元素硫的三组分环缩合反应合成廉价的，易于获得的碱，从而合成2-氨基噻吩衍生物。该催化方案的优点是环保，易于设置，可重复使用以及无需在短时间内以高产率使用色谱法即可简单分离和纯化产物。 图形概要

  DOI：

  10.1007/s00706-016-1787-6

文献信息

• 一类抑制DHX33解旋酶的多环化合物
  申请人：成都开悦生命科技有限公司

  公开号：CN112538078A

  公开（公告）日：2021-03-23

  本发明涉及一类抑制DHX33解旋酶的多环化合物。特别地，本发明涉及式I所示的化合物或其药学上可接受的形式、包含其的药物组合物、其制备方法、及其用于预防和/或治疗DHX33相关疾病的医药用途。
• Substituted diazepan orexin receptor antagonists
  申请人：Bergman Jeffrey M.

  公开号：US20080132490A1

  公开（公告）日：2008-06-05

  The present invention is directed to substituted diazepan compounds which are antagonists of orexin receptors, and which are useful in the treatment or prevention of neurological and psychiatric disorders and diseases in which orexin receptors are involved. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which orexin receptors are involved.

  本发明涉及替代二氮杂环丙烷化合物，其为促进睡眠蛋白受体的拮抗剂，可用于治疗或预防神经和精神疾病，以及涉及促进睡眠蛋白受体的疾病。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物和组合物在预防或治疗涉及促进睡眠蛋白受体的疾病中的用途。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：GLAXO WELLCOME MFG PTE LTD

  公开号：WO2011075559A1

  公开（公告）日：2011-06-23

  The present invention relates to novel NADPH oxidase II inhibitors and their use in the treatment of diseases mediated by the NADPH oxidase II enzyme.

  本发明涉及新型NADPH氧化酶II抑制剂及其在治疗由NADPH氧化酶II酶介导的疾病中的应用。
• Thienopyrimidine derivatives
  申请人：DOWELANCO

  公开号：EP0452002A3

  公开（公告）日：1992-02-26

  4-Substituted-thieno[2,3-d], [3,2-d], and [3,4-d]pyrimidines having fungicidal, insecticidal, and miticidal utility are disclosed. Related 3-substituted-thieno[2,3-d], [3,2-d], and [3,4-d]pyrimidin-4-(3H)-imines are useful as fungicides, insecticides, and miticides, and also as intermediates in preparing N-substituted-thienopyrimidin-4-amines. Related o-cyano-amidines are useful as intermediates in preparing the 3-substituted-thieno[2,3-d], [3,2-d], and [3,4-d]pyrimidin-4-(3H)-imines.

  揭示了具有杀真菌、杀虫和杀螨作用的4-取代噻吩[2,3-d]、[3,2-d]和[3,4-d]嘧啶。相关的3-取代噻吩[2,3-d]、[3,2-d]和[3,4-d]嘧啶-4-(3H)-亚胺可用作杀真菌剂、杀虫剂和杀螨剂，也可作为制备N-取代噻吩嘧啶-4-胺的中间体。相关的o-氰基酰胺可作为制备3-取代噻吩[2,3-d]、[3,2-d]和[3,4-d]嘧啶-4-(3H)-亚胺的中间体。
• Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles
  作者：Mohamed E. Khalifa、Abdulraheem S. A. Almalki、Amar Merazga、Gaber A. M. Mersal

  DOI：10.3390/molecules25081813

  日期：——

  The electrostatic interaction between the synthesized dyes and metal nanoparticles, namely gold, silver and ruthenium, is believed to improve their performance as organic sensitizers. The dye-sensitized solar cells (DSSCs) are manufactured using the novel diazenyl pyridothiophene dyes, along with their metal nanoparticles conjugates as sensitizers, and were examined for efficiency improvement. Accordingly

  将噻吩单元视为富含电子的杂环，对其进行了研究，目的是阐明其在太阳能电池应用中的潜在效率。通过将 COOEt、CONH2 和 CN 等活性取代基引入噻吩链段，设计并合成了三种基于供体-受体 D-π-A 结构的新型噻吩并吡啶敏化剂（6a-c）。基于它们的分子轨道 (MO) 能隙 (Eg) 研究锚定基团的影响。合成的染料和金属纳米颗粒（即金、银和钌）之间的静电相互作用被认为可以提高它们作为有机敏化剂的性能。染料敏化太阳能电池 (DSSC) 是使用新型二氮烯基吡啶并噻吩染料及其金属纳米颗粒共轭物作为敏化剂制造的，并被检查以提高效率。因此，使用这种修改，光伏性能显着提高。与报道的有机和天然敏化剂（JSC (1.136 × 10−1 mA/cm2)、VOC (0.436 V)、FF (0.57) 和 η (2.82 × 10−2%) ))，归因于附着在噻吩吡啶基支架上的酰胺、甲基、氨基和氰基与 TiO2