1,3-二氢-5-苯基-1,4-苯并二氮杂卓-2-酮 | 2898-08-0

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 中文名称: 1,3-二氢-5-苯基-1,4-苯并二氮杂卓-2-酮
• 中文别名: 5-苯基-1,3-二氢-二氮杂草-2-酮
• 英文名称: 2,3-dihydro-5-phenyl-1H-1,4-benzodiazepin-2-one
• 英文别名: 5-phenyl-1,3-dihydro-2H-benzo[e][1,4]diazepin-2-one；5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one；5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one；5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one；2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepine；1,3-Dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one；5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• CAS: 2898-08-0
• 化学式: C₁₅H₁₂N₂O
• mdl: MFCD00277779
• 分子量: 236.273
• InChiKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N

物化性质

• 熔点：
  170-180 °C
• 沸点：
  424.4±45.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  41.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• 储存条件：
  存储温度应保持在-15°C。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one
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: 1,3-Dihydro-5-phenyl-1,4-benzodiazepin-2-one
CAS number: 2898-08-0

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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: C15H12N2O
Molecular weight: 236.3

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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：

  1,3-二氢-5-苯基-1,4-苯并二氮杂卓-2-酮 在 3-(ethoxycarbonyl)-1-(5-methyl-5-(nitrosooxy)hexyl)pyridin-1-ium bis(trifluoromethanesulfonyl)imide 作用下， 反应 5.0h， 以88%的产率得到硝西泮
  参考文献：
  名称：

  3-（乙氧羰基）-1-（5-甲基-5-（亚硝基氧基）己基）吡啶-1-鎓阳离子：亚硝酸叔丁酯的绿色替代品，用于在室温下合成含硝基的芳烃和药物

  摘要：

  由于其卓越的性能，特定任务的离子液体在绿色有机合成领域近几年来逐渐受到欢迎。在此，我们首次报道了一种新的特定任务的基于亚硝酸盐的离子液体，例如3-（乙氧基羰基）-1-（5-甲基-5-（亚硝基氧基）己基）吡啶-1-基双（三氟甲烷磺酰基）酰亚胺（TS-N-IL）源自可生物降解的烟酸乙酯，确实是一种高效且生态友好的试剂，用于合成高价值的硝基芳族化合物和药物，包括硝苯腈，托卡酮，尼古丁，氟他胺，尼洛沙胺和硝西epa。离子液体与亚硝酸盐基团的桥接不仅增加了直接C-N键形成反应的收率和速率，而且还使得产物易于分离和副产物的可回收性。非挥发性性质，易于合成，仅化学计量需要和温和性是TS-N-IL额外关注的部分，而与亚硝酸叔丁酯相比，后者是有机合成中广泛使用的出色且高度易燃的试剂。

  DOI：

  10.1016/j.tetlet.2019.151529
• 作为产物：
  描述：

  2-氨基二苯甲酮 在 乌洛托品 、 ammonium acetate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 9.0h， 生成 1,3-二氢-5-苯基-1,4-苯并二氮杂卓-2-酮
  参考文献：
  名称：

  基于抗菌剂苯二氮杂类的短阳离子拟肽。

  摘要：

  抗菌肽（AMPs）似乎是开发新抗生素药物的良好候选者。我们在此描述基于侧基为带正电荷和疏水性氨基酸的苯并二氮杂骨架的拟肽化合物的合成。这些化合物模仿阳离子AMP的基本特性。新设计拥有由两个甘氨酸氨基酸组成的苯二氮卓骨架，该骨架赋予柔韧性和芳族疏水性“后向”，以及两个臂，用于在固相上进一步合成以结合带电荷和疏水性氨基酸。这种方法使我们可以更好地了解这些功能对抗菌活性和选择性的影响。发现了一种新化合物，其MIC为12。对金黄色葡萄球菌为5 µg / ml，对大肠埃希氏菌为25 µg / ml，类似于著名的抗菌肽MSI-78。与MSI-78相比，上述化合物对哺乳动物红细胞的溶解作用较低。这些拟肽化合物将为将来设计用于治疗和生物医学应用的AMPs的有效合成模拟物铺平道路。版权所有©2015欧洲肽协会和John Wiley＆Sons，Ltd.

  DOI：

  10.1002/psc.2771

文献信息

• [EN] COMBINATION PHARMACEUTICAL AGENTS AS RSV INHIBITORS<br/>[FR] AGENTS PHARMACEUTIQUES EN COMBINAISON EN TANT QU'INHIBITEURS DE RSV
  申请人：ENANTA PHARM INC

  公开号：WO2019067864A1

  公开（公告）日：2019-04-04

  The present invention relates to pharmaceutical agents administered to a subject either in combination or in series for the treatment of a Respiratory Syncytial Virus (RSV) infection, wherein treatment comprises administering a compound effective to inhibit the function of the RSV and an additional compound or combinations of compounds having anti-RSV activity.

  本发明涉及用于治疗呼吸道合胞病毒（RSV）感染的药物剂，该药物剂可以单独或连续给予受试者，治疗包括给予一种有效抑制RSV功能的化合物以及具有抗RSV活性的另一种化合物或化合物组合。
• Cycloalkyl, lactam, lactone and related compounds, pharmaceutical compositions comprising same, and methods for inhibiting beta-amyloid peptide release and/or its synthesis by use of such compounds
  申请人：——

  公开号：US20020045747A1

  公开（公告）日：2002-04-18

  Disclosed are compounds which inhibit &bgr;-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions comprising a compound which inhibits &bgr;-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

  公开了抑制β-淀粉样肽释放和/或其合成的化合物，因此可用于治疗阿尔茨海默病。还公开了包含抑制β-淀粉样肽释放和/或其合成的化合物的药物组合物，以及使用这些药物组合物预防性和治疗性治疗阿尔茨海默病的方法。
• Cyclic amino acid compounds pharmaceutical compositions comprising same and methods for inhibiting &bgr;-amyloid peptide release and/or its synthesis by use of such compounds
  申请人：Elan Pharmaceuticals, Inc.

  公开号：US06528505B1

  公开（公告）日：2003-03-04

  Disclosed are compounds which inhibit &bgr;-amyloid peptide release and/or its synthesis, and, accordingly, have utility in treating Alzheimer's disease. Also disclosed are pharmaceutical compositions comprising a compound which inhibits &bgr;-amyloid peptide release and/or its synthesis as well as methods for treating Alzheimer's disease both prophylactically and therapeutically with such pharmaceutical compositions.

  公开了抑制β-淀粉样肽释放和/或其合成的化合物，因此可用于治疗阿尔茨海默病。还公开了包含抑制β-淀粉样肽释放和/或其合成的化合物的药物组合物，以及使用这些药物组合物预防性和治疗性治疗阿尔茨海默病的方法。
• Novel compounds useful for bradykinin B1 receptor antagonism
  申请人：Tung S. Jay

  公开号：US20060217362A1

  公开（公告）日：2006-09-28

  Disclosed are compounds that are bradykinin B 1 receptor antagonists and are useful for treating diseases, or relieving adverse symptoms associated with disease conditions, in mammals mediated by bradykinin B 1 receptor. Certain of the compounds exhibit increased potency and are also expected to exhibit increased duration of action.

  揭示了一些化合物，它们是激肽酶B1受体拮抗剂，可用于治疗哺乳动物中由激肽酶B1受体介导的疾病，或缓解与疾病状况相关的不良症状。其中某些化合物表现出增强的效力，并且预计还将表现出延长的作用持续时间。
• TRICYCLIC CRBN LIGANDS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20200010468A1

  公开（公告）日：2020-01-09

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of CRBN, and the treatment of CRBN-mediated disorders.

  本发明提供了化合物、其组合物以及使用这些化合物抑制CRBN和治疗CRBN介导的疾病的方法。