1-(3-溴苯基)环丁烷甲腈 | 29786-38-7

• 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: 1-(3-溴苯基)环丁烷甲腈
• 中文别名: 1-(3-溴苯基)环丁烷-1-甲腈
• 英文名称: 1-(3-bromophenyl)cyclobutane-1-carbonitrile
• CAS: 29786-38-7
• 化学式: C₁₁H₁₀BrN
• 分子量: 236.111
• InChiKey: DXDKVAHRJJAWOH-UHFFFAOYSA-N

物化性质

• 沸点：
  348.2±35.0 °C(Predicted)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2926909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(3-Bromophenyl)cyclobutane-1-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: 1-(3-Bromophenyl)cyclobutane-1-carbonitrile
CAS number: 29786-38-7

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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.
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: C11H10BrN
Molecular weight: 236.1

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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, hydrogen bromide.

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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-溴苯基)环丁烷甲腈 在 sodium hydroxide 、 双氧水 作用下， 生成 (<1-(m-Bromophenyl)cyclobutyl>carbonyl)carbamsaeuremethylester
  参考文献：
  名称：

  (1-arylcyclobutyl)carbonyl carbamic acid derivatives

  摘要：

  公开号：

  US03526656A1
• 作为产物：
  描述：

  3-溴氰苄 、 1,3-二溴丙烷 在 四丁基溴化铵 potassium hydroxide 作用下， 以 水 、 甲苯 为溶剂， 反应 1.5h， 生成 1-(3-溴苯基)环丁烷甲腈
  参考文献：
  名称：

  [EN] UREA COMPOUNDS AS GAMMA SECRETASE MODULATORS
  [FR] COMPOSÉS D'URÉE ACYCLIQUES SERVANT DE MODULATEURS DE LA GAMMA-SÉCRÉTASE

  摘要：

  本发明提供了化合物Formula (I)，它们是γ-分泌酶调节剂，因此可用于治疗通过调节γ-分泌酶可治疗的疾病，如阿尔茨海默病。还提供了含有这些化合物的药物组合物以及制备这些化合物的方法。

  公开号：

  WO2009137404A1

文献信息

• [EN] UREA COMPOUNDS AS GAMMA SECRETASE MODULATORS<br/>[FR] COMPOSÉS D'URÉE ACYCLIQUES SERVANT DE MODULATEURS DE LA GAMMA-SÉCRÉTASE
  申请人：AMGEN INC

  公开号：WO2009137404A1

  公开（公告）日：2009-11-12

  The present invention provides compounds Formula (I) that are gamma secretase modulators and are therefore useful for the treatment of diseases treatable by modulation of gamma secretase such as Alzheimer's disease. Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds.

  本发明提供了化合物Formula (I)，它们是γ-分泌酶调节剂，因此可用于治疗通过调节γ-分泌酶可治疗的疾病，如阿尔茨海默病。还提供了含有这些化合物的药物组合物以及制备这些化合物的方法。
• Urea Compounds as Gamma Secretase Modulators
  申请人：Biswas Kaustav

  公开号：US20110118234A1

  公开（公告）日：2011-05-19

  The present invention provides compounds Formula (I) that are gamma secretase modulators and are therefore useful for the treatment of diseases treatable by modulation of gamma secretase such as Alzheimer's disease. Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds.

  本发明提供的化合物公式（I）是伽玛分泌酶调节剂，因此可用于治疗可通过伽玛分泌酶调节治疗的疾病，如阿尔茨海默病。还提供包含这些化合物的药物组合物以及制备这些化合物的过程。
• KR2017/43091
  申请人：——

  公开号：——

  公开（公告）日：——
• Identification of A Novel Small-Molecule Binding Site of the Fat Mass and Obesity Associated Protein (FTO)
  作者：Wu He、Bin Zhou、Weijia Liu、Meizi Zhang、Zhenhua Shen、Zhifu Han、Qingwei Jiang、Qinghua Yang、Chuanjun Song、Ruiyong Wang、Tianhui Niu、Shengna Han、Lirong Zhang、Jie Wu、Feima Guo、Renbin Zhao、Wenquan Yu、Jijie Chai、Junbiao Chang

  DOI：10.1021/acs.jmedchem.5b00702

  日期：2015.9.24

  N-(5-Chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide (N-CDPCB, 1a) is found to be an inhibitor of the fat mass and obesity associated protein (FTO). The crystal structure of human FTO with la reveals a novel binding site for the FTO inhibitor and defines the molecular basis for recognition by FTO of the inhibitor. The identification of the new binding site offers new opportunities for further development of selective and potent inhibitors of FTO, which is expected to provide information concerning novel therapeutic targets for treatment of obesity or obesity-associated diseases.
• UREA COMPOUNDS AS GAMMA SECRETASE MODULATORS
  申请人：AMGEN INC.

  公开号：EP2300427A1

  公开（公告）日：2011-03-30