顺式-5-苄基四氢吡咯并[3,4-c]吡咯-1,3(2H,3aH)-二酮 | 370879-53-1

• 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: 顺式-5-苄基四氢吡咯并[3,4-c]吡咯-1,3(2H,3aH)-二酮
• 中文别名: 顺式-5-苄基四氢吡咯并[3,4-C]吡咯-1,3(2H,3AH)-二酮
• 英文名称: (3aR,6aS)-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
• 英文别名: cis-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3-dione；cis-5-(benzyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3-(2H,3H)-dione；cis-5-benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3H)-dione；cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione；(3aS,6aR)-5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• CAS: 370879-53-1
• 化学式: C₁₃H₁₄N₂O₂
• mdl: MFCD04116221
• 分子量: 230.266
• InChiKey: COFHBZBIKPEYNP-PHIMTYICSA-N

物化性质

• 熔点：
  157-158°
• 沸点：
  416.3±38.0 °C(Predicted)
• 密度：
  1.269±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  49.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2h,3ah)-dione
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: Cis-5-Benzyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2h,3ah)-dione
CAS number: 370879-53-1

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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: C13H14N2O2
Molecular weight: 230.3

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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.

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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：

  顺式-5-苄基四氢吡咯并[3,4-c]吡咯-1,3(2H,3aH)-二酮 在 lithium aluminium tetrahydride 、 10% palladium hydroxide on charcoal 、 氢气 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 60.0 ℃ 、413.7 kPa 条件下， 反应 16.5h， 生成 (3aR,6aS)-tert-butyl 5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
  参考文献：
  名称：

  [EN] QUINOLONE DERIVATIVES AS FIBROBLAST GROWTH FACTOR RECEPTOR INHIBITORS
  [FR] DÉRIVÉS DE QUINOLONE UTILISÉS EN TANT QU'INHIBITEURS DU RÉCEPTEUR DU FACTEUR DE CROISSANCE DES FIBROBLASTES

  摘要：

  公式(I)的化合物是成纤维细胞生长因子抑制剂（FGFR），因此可用于治疗可通过抑制FGFR治疗的疾病。还披露了包含此类化合物的药物组合物以及制备此类化合物的过程。

  公开号：

  WO2016191172A1
• 作为产物：
  描述：

  马来酰亚胺 、 N-(甲氧甲基)-N-(三甲基硅甲基)苄胺 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 35.0h， 以39%的产率得到顺式-5-苄基四氢吡咯并[3,4-c]吡咯-1,3(2H,3aH)-二酮
  参考文献：
  名称：

  [EN] QUINOLONE DERIVATIVES AS FIBROBLAST GROWTH FACTOR RECEPTOR INHIBITORS
  [FR] DÉRIVÉS DE QUINOLONE UTILISÉS EN TANT QU'INHIBITEURS DU RÉCEPTEUR DU FACTEUR DE CROISSANCE DES FIBROBLASTES

  摘要：

  公式(I)的化合物是成纤维细胞生长因子抑制剂（FGFR），因此可用于治疗可通过抑制FGFR治疗的疾病。还披露了包含此类化合物的药物组合物以及制备此类化合物的过程。

  公开号：

  WO2016191172A1

文献信息

• [EN] THIENO-PYRIDINE DERIVATIVES AS MEK INHIBITORS<br/>[FR] DÉRIVÉS DE THIÉNO-PYRIDINE UTILISÉS COMME INHIBITEURS DE MEK
  申请人：UCB PHARMA SA

  公开号：WO2009153554A1

  公开（公告）日：2009-12-23

  A series of thieno[2,3-6]pyridine derivatives, attached at the 2-position to a substituted anilino moiety, which are substituted in the 3-position by a carbonyl group linked to a pyrrolidin-1-yl ring which in turn forms part of a heteroatom-containing fused bicyclic ring system, being selective inhibitors of human MEK (MAPKK) enzymes, are accordingly of benefit in medicine, for example in the treatment of inflammatory, autoimmune, cardiovascular, proliferative (including oncological) and nociceptive conditions.

  一系列噻吩[2,3-6]吡啶衍生物，连接在取代苯胺基团的2-位置，其在3-位置被一个与吡咯啉-1-基环相连的羰基取代，后者又构成一个含杂原子的融合双环环系统的一部分，是人类MEK（MAPKK）酶的选择性抑制剂，在医学上具有益处，例如在治疗炎症、自身免疫、心血管、增殖（包括肿瘤学）和疼痛性疾病方面。
• [EN] CYCLIC COMPOUNDS USEFUL AS MODULATORS OF TNF ALPHA<br/>[FR] COMPOSÉS CYCLIQUES UTILES EN TANT QUE MODULATEURS DU TNF ALPHA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017023902A1

  公开（公告）日：2017-02-09

  Disclosed are compounds of Formula (I) or a salt thereof, wherein: Ring A is 3- to 6-membered carbocyclic or heterocyclic ring; X is CR1 or N; Y is -(CR5R5)m-; Z is -(CR5R5)n-; and q, R1, R2, R3, R4, R6, R7, R8, R9, and R10 are defined herein. Also disclosed are methods of using such compounds as modulators of TNFα, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating inflammatory and autoimmune diseases.

  公开的是Formula (I)或其盐的化合物，其中：环A是3-至6-成员的碳环或杂环；X是CR1或N；Y是-(CR5R5)m-；Z是-(CR5R5)n-；q，R1，R2，R3，R4，R6，R7，R8，R9和R10在此处有定义。还公开了将这些化合物用作TNFα调节剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗炎症和自身免疫疾病方面是有用的。
• Diazabicyclic central nervous system active agents
  申请人：——

  公开号：US20020019388A1

  公开（公告）日：2002-02-14

  Compounds of formula I 1 pharmaceutical compositions of these compounds, and use of said compositions to control synaptic transmission in mammals.

  式I1的化合物，这些化合物的药物组合物，以及利用这些组合物来控制哺乳动物的突触传递。
• Selective Ligands for the Neuronal Nicotinic Receptors and Uses Thereof
  申请人：Bunnelle William H.

  公开号：US20090281118A1

  公开（公告）日：2009-11-12

  The present application describes selective ligands of formula (I) for neuronal nicotinic receptors (NNRs), more specifically for the α4β2 NNR subtype, compositions thereof, and methods of using the same, wherein X, R 1 , X, R 2 , R 3 , L 1 , m, n, p, and q are defined in the specification.

  本申请描述了公式（I）的选择性配体，用于神经元尼古丁受体（NNRs），更具体地用于α4β2 NNR亚型，以及其组合物和使用方法，其中X、R1、X、R2、R3、L1、m、n、p和q在规范中有定义。
• DIAZABICYCLIC CENTRAL NERVOUS SYSTEM ACTIVE AGENTS
  申请人：Schrimpf R. Michael

  公开号：US20080097094A1

  公开（公告）日：2008-04-24

  Compounds of formula I pharmaceutical compositions of these compounds, and use of said compositions to control synaptic transmission in mammals.

  化合物I的配方药物组合物，以及使用该组合物来控制哺乳动物的突触传递。