2-氨基-3,4-噻吩二羧酸二乙酯 | 104680-25-3

• 物质功能分类: 医药中间体 - 原料药中间体
• 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-3,4-噻吩二羧酸二乙酯
• 中文别名: 2-氨基噻吩-3,4-二羧酸二乙酯
• 英文名称: diethyl 2-aminothiophene-3,4-dicarboxylate
• CAS: 104680-25-3
• 化学式: C₁₀H₁₃NO₄S
• mdl: MFCD08059079
• 分子量: 243.284
• InChiKey: PUNYRKPPRGWNOC-UHFFFAOYSA-N

物化性质

• 沸点：
  341.5±37.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P233,P260,P261,P264,P270,P271,P280,P301+P312,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P330,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3,4-Diethyl 2-aminothiophene-3,4-dicarboxylate
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: 3,4-Diethyl 2-aminothiophene-3,4-dicarboxylate
CAS number: 104680-25-3

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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: C10H13NO4S
Molecular weight: 243.3

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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-3,4-噻吩二羧酸二乙酯 在 二甲基砜 、 水 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 sodium hydroxide 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 3.75h， 生成 2-amino-4-[4-(tert-butoxycarbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylic acid
  参考文献：
  名称：

  Therapeutically Active Fused Pyrimidine Derivatives

  摘要：

  一系列单环或双环二胺取代的噻吩[2,3-d]嘧啶和异噻唑[5,4-d]嘧啶衍生物在治疗和/或预防各种人类疾病方面具有益处，包括炎症性、自身免疫和肿瘤性疾病；病毒性疾病；以及器官和细胞移植排斥。

  公开号：

  US20140309222A1
• 作为产物：
  描述：

  丙酮酸乙酯 、 氰乙酸乙酯 在 sulfur 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以73 %的产率得到2-氨基-3,4-噻吩二羧酸二乙酯
  参考文献：
  名称：

  含氮稠环类衍生物、药物组合物及其制备方法和应用

  摘要：

  本发明提供了一种式I所示的氮稠环类衍生物、药物组合物及其制备方法和应用。该化合物具有良好的GnRH受体拮抗作用，具有更长的半衰期，可用于治疗或预防与性腺激素有关的病症和疾病，以及制备用于此类病症和疾病的药物。

  公开号：

  CN115232144A

文献信息

• Thieno[2,3-d]pyrimidinediones and their use as pharmaceuticals
  申请人：——

  公开号：US20040014634A1

  公开（公告）日：2004-01-22

  The invention provides thieno[2,3-d]pyrimidinediones of general formula (I), wherein R, R 1 , R 2 and R 3 are as defined in the specification, processes for their production, pharmaceutical compositions containing them and their use in therapy. 1

  这项发明提供了通式（I）中的噻吩[2,3-d]嘧啶二酮，其中R、R1、R2和R3如规范中定义，其生产方法，含有它们的药物组合物以及它们在治疗中的用途。
• Thienylpyrazoloquinolines: potent agonists and inverse agonists to benzodiazepine receptors
  作者：Susumu Takada、Hirohisa Shindo、Takashi Sasatani、Nobuo Chomei、Akira Matsushita、Masami Eigyo、Kazuo Kawasaki、Shunji Murata、Yukio Takahara、Haruyuki Shintaku

  DOI：10.1021/jm00117a012

  日期：1988.9

  of magnitude higher affinity for the receptors than diazepam. Planarity was one of the structural requirements for binding to benzodiazepine receptors. The activities of agonists and inverse agonists were assessed on the basis of inhibition or facilitation of the pentylenetetrazole-induced convulsions, respectively. Thien-3-yl compounds exhibited inverse agonist activity whereas thien-2-yl analogues

  一系列2-（thien-3-yl）-和2-（thien-2-yl）-2,5-dihydro-3H-pyrazolo [4,3-c] quinolin-3的合成及构效关系-报告一个。与地西epa相比，许多化合物对受体的亲和力高1个数量级。平面度是与苯并二氮杂receptor受体结合的结构要求之一。激动剂和反向激动剂的活性分别基于戊烯四唑诱导的惊厥的抑制或促进进行评估。噻吩-3-基化合物表现出反向激动剂活性，而具有5'-烷基的噻吩-2-基类似物表现出激动剂活性。喹啉部分上的取代不增强体内活性。
• Roles of Acceptor Guests in Tuning the Organic Solar Cell Property Based on an Efficient Binary Material System with a Nearly Zero Hole-Transfer Driving Force
  作者：Xiaofang Li、Ming-Ao Pan、Tsz-Ki Lau、Wanru Liu、Kun Li、Nannan Yao、Fugang Shen、Shuying Huo、Fengling Zhang、Yishi Wu、Xuemei Li、Xinhui Lu、He Yan、Chuanlang Zhan

  DOI：10.1021/acs.chemmater.0c01245

  日期：2020.6.23

  (BTCT-2Cl) that conducts a sub-picosecond hole transfer (2 ps) for efficient photocurrent generation when pairing with PM6 though the energetic offset is only 0.02 eV. We observe that the added nonfullerene and PCBM components differently tune the charge generation and recombination when selectively exciting BTCT-2Cl. After adding PC71BM, the hole transfer from the host BTCT-2Cl to the host donor is greatly

  最近在几个以窄带隙非富勒烯小分子受体（NFA）为基础的二元混合有机太阳能电池（OSC）系统中观察到了皮秒级的空穴传输，并且该驱动力可忽略不计。由于驱动力接近零，因此尚不清楚增加的受体/供体客人如何调节这些系统的无障碍空穴传输动力学。在这项研究中，我们报告了一种新的NFA（BTCT-2Cl），与PM6配对时可进行亚皮秒级的空穴传输（2 ps），以有效产生光电流，尽管能量偏移仅为0.02 eV。我们观察到，加入nonfullerene和PCBM成分不同调的电荷产生和重组时有选择地激发BTCT-2CL。添加PC 71之后BM，大大加快了从主体BTCT-2Cl到主体施主的空穴传输，速率显着降低至0.29 ps，电荷产生变得更加高效。相反，添加NFA客体（此处为IT-4F）后，重组时间延长，并且填充因子更大。对宿主二元空穴传输动力学的不同调节可能与相结晶度和添加不同受体客体后改变的畴尺寸有关。在PC
• TETRAZOLE DERIVATIVES AS TRPA1 INHIBITORS
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20220112210A1

  公开（公告）日：2022-04-14

  The present disclosure provides certain tetrazole derivatives that are inhibitors of transient receptor potential ankyrin 1 (TRPA1), and are therefore useful for the treatment of diseases treatable by inhibition of TRPA1. Also provided are pharmaceutical compositions containing the same, and processes for preparing said compounds.

  本公开提供了某些四唑衍生物，它们是瞬时受体电位蛋白ANKYRIN 1（TRPA1）的抑制剂，因此可用于治疗可通过抑制TRPA1治疗的疾病。还提供了包含相同化合物的药物组合物以及制备该化合物的过程。
• Thieno[2,3-d]pyrimidine-2,4-diones
  申请人：AstraZeneca AB

  公开号：US06300334B1

  公开（公告）日：2001-10-09

  Compounds of formula (I): wherein R1, R2, and R3 are defined in the specification. The compounds are useful for treating or reducing the risk of reversible obstructive airways disease.

  式(I)的化合物：其中R1、R2和R3在说明书中有定义。这些化合物可用于治疗或减少可逆性阻塞性呼吸道疾病的风险。