2-叔丁氧基羰基氨基-4,5,6,7-四氢-苯并b噻吩-3-羧酸 | 1240361-06-1

• 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-叔丁氧基羰基氨基-4,5,6,7-四氢-苯并b噻吩-3-羧酸
• 中文别名: 2-叔丁氧基羰基氨基-4,5,6,7-四氢-苯并[b]噻吩-3-羧酸
• 英文名称: 2-tert-butoxycarbonylamino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
• 英文别名: 2-(tert-butoxycarbonylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid；2-(Boc-amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid；2-((tert-Butoxycarbonyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid；2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• CAS: 1240361-06-1
• 化学式: C₁₄H₁₉NO₄S
• 分子量: 297.375
• InChiKey: CEVUYHUWKGOINS-UHFFFAOYSA-N

物化性质

• 沸点：
  405.5±45.0 °C(Predicted)
• 密度：
  1.308±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  104
• 氢给体数：
  2
• 氢受体数：
  5

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：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-tert-Butoxycarbonylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid
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-tert-Butoxycarbonylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid
CAS number: 1240361-06-1

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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: C14H19NO4S
Molecular weight: 297.4

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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-叔丁氧基羰基氨基-4,5,6,7-四氢-苯并b噻吩-3-羧酸 在 三氟乙酸 作用下， 以 甲醇 为溶剂， 反应 48.0h， 生成 N-tert-butyl-4-(4-chlorophenyl)-2,5-dioxo-1,3,6,7,8,9-hexahydro-[1]benzothiolo[2,3-e][1,4]diazepine-3-carboxamide
  参考文献：
  名称：

  1,4-Thienodiazepine-2,5-diones via MCR (I): Synthesis, Virtual Space and p53-Mdm2 Activity

  摘要：

  1,4‐Thienodiazepine‐2,5‐diones have been synthesized via the Ugi‐Deprotection‐Cyclization (UDC) approach starting from Gewald 2‐aminothiophenes in a convergent and versatile manner. The resulting scaffold is unprecedented, cyclic, and peptidomimetic with four points of diversity introduced from readily available starting materials. In addition to eighteen synthesized and characterized compounds, a virtual compound library was generated and evaluated for chemical space distribution and drug‐like properties. A small focused compound library of 1,4‐thienodiazepine‐2,5‐diones has been screened for the activity against p53‐Mdm2 interaction. Biological evaluations demonstrated that some compounds exhibited promising antagonistic activity.

  DOI：

  10.1111/j.1747-0285.2010.00989.x
• 作为产物：
  描述：

  2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯 在 4-二甲氨基吡啶 、 potassium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 反应 5.0h， 生成 2-叔丁氧基羰基氨基-4,5,6,7-四氢-苯并b噻吩-3-羧酸
  参考文献：
  名称：

  1,4-Thienodiazepine-2,5-diones via MCR (I): Synthesis, Virtual Space and p53-Mdm2 Activity

  摘要：

  1,4‐Thienodiazepine‐2,5‐diones have been synthesized via the Ugi‐Deprotection‐Cyclization (UDC) approach starting from Gewald 2‐aminothiophenes in a convergent and versatile manner. The resulting scaffold is unprecedented, cyclic, and peptidomimetic with four points of diversity introduced from readily available starting materials. In addition to eighteen synthesized and characterized compounds, a virtual compound library was generated and evaluated for chemical space distribution and drug‐like properties. A small focused compound library of 1,4‐thienodiazepine‐2,5‐diones has been screened for the activity against p53‐Mdm2 interaction. Biological evaluations demonstrated that some compounds exhibited promising antagonistic activity.

  DOI：

  10.1111/j.1747-0285.2010.00989.x

文献信息

• [EN] NEW BICYCLIC THIOPHENYLAMIDE COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS THIOPHÉNYLAMIDE BICYCLIQUES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2013189841A1

  公开（公告）日：2013-12-27

  The invention provides novel compounds having the general formula (I) wherein R1, R2, R3, R4, R5, R6, R7, A, E and n are as described herein, compositions including the compounds and use thereof as fatty-acid binding protein (FABP) 4/5 inhibitors in the treatment of e.g. type 2 diabetes, atherosclerosis or cancer.

  这项发明提供了具有一般式（I）的新化合物，其中R1、R2、R3、R4、R5、R6、R7、A、E和n如本文所述，包括这些化合物的组合物以及将其用作脂肪酸结合蛋白（FABP）4/5抑制剂，用于治疗例如2型糖尿病、动脉粥样硬化或癌症。
• [EN] CONDENSED THIOPHENE DERIVATIVES USEFUL AS NAPI-IIB INHIBITORS<br/>[FR] DÉRIVÉS DE THIOPHÈNE CONDENSÉS UTILES EN TANT QU'INHIBITEURS DE NAPI-IIB
  申请人：LILLY CO ELI

  公开号：WO2018034883A1

  公开（公告）日：2018-02-22

  The invention provides compounds of the formula: (A), pharmaceutically acceptable salts, pharmaceutical compositions thereof, and methods of using these compounds, salts, or compositions to treat hyperphosphatemia, chronic kidney disease, and/or the cardiovascular diease associated with chronic kidney disease.

  这项发明提供了以下式(A)的化合物，其药学上可接受的盐，药物组合物以及使用这些化合物、盐或组合物治疗高磷血症、慢性肾病和/或与慢性肾病相关的心血管疾病的方法。
• NEW BICYCLIC THIOPHENYLAMIDE COMPOUNDS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20150175594A1

  公开（公告）日：2015-06-25

  The invention provides novel compounds having the general formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , A, E and n are as described herein, compositions including the compounds and methods of using the compounds.

  本发明提供具有一般式（I）的新化合物，其中R1、R2、R3、R4、R5、R6、R7、A、E和n如本文所述，包括该化合物的组合物和使用该化合物的方法。
• Condensed thiophene derivatives useful as NaPi-IIb inhibitors
  申请人：Eli Lilly and Company

  公开号：US10934280B2

  公开（公告）日：2021-03-02

  The invention provides compounds of the formula: (A), pharmaceutically acceptable salts, pharmaceutical compositions thereof and methods of using these compounds, salts, or compositions to treat hyperphosphatemia, chronic kidney disease, and/or the cardiovascular disease associated with chronic kidney disease.

  本发明提供了式：(A)、药学上可接受的盐、其药物组合物以及使用这些化合物、盐或组合物治疗高磷血症、慢性肾病和/或与慢性肾病相关的心血管疾病的方法。
• 1,4-Thienodiazepine-2,5-diones via MCR (II): Scaffold Hopping by Gewald and Ugi-Deprotection-Cyclization Strategy
  作者：Yijun Huang、Alexander Dömling

  DOI：10.1111/j.1747-0285.2010.00990.x

  日期：——

  A second scaffold of 1,4‐thienodiazepine‐2,5‐diones was discovered and is synthetically accessible from Gewald 2‐aminothiophenes via Ugi‐Deprotection‐Cyclization (UDC) strategy. This approach yielded hybrid peptidomimetic diazepine structures with six points of diversity introduced from readily available starting materials. A virtual compound library (N = 50 000) was generated and evaluated for chemical space distribution and drug‐like properties.