1-苄基-1,4-二氮杂环庚-5-酮 | 55186-89-5

• 物质功能分类: 有机原料 - 酮类化合物
• 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-苄基-1,4-二氮杂环庚-5-酮
• 中文别名: 1-苄基-1,4-二氮杂-5-环庚酮；1-苄基-1,4-二氮杂环庚烷-5-酮；N-苄基高哌嗪-5-酮
• 英文名称: 1-benzyl-1,4-diazepan-5-one
• 英文别名: 1-benzyl-[1,4]diazepan-5-one；1-Benzyl-hexahydro-[1,4]diazepin-5-on；hexahydro-1-(phenylmethyl)-5H-1,4-diazepin-5-one；1-benzylhexahydro-(5H)-1,4-diazepine-5-one；1-benzylhexahydro-1H-1,4-diazepin-5-one；1-benzyl-(1,4)-diazepan-5-one
• CAS: 55186-89-5
• 化学式: C₁₂H₁₆N₂O
• mdl: MFCD00225259
• 分子量: 204.272
• InChiKey: DKNOPZCYIDBMNY-UHFFFAOYSA-N

物化性质

• 熔点：
  115-117°
• 沸点：
  379.8±35.0 °C(Predicted)
• 密度：
  1.097±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Benzyl-1,4-diazepan-5-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-Benzyl-1,4-diazepan-5-one
CAS number: 55186-89-5

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H16N2O
Molecular weight: 204.3

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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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  N-苄基哌啶酮	1-benzyl-4-piperidone	3612-20-2	C12H15NO	189.257

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  1-苄基高哌嗪	1-benzyl-[1,4]diazepane	4410-12-2	C12H18N2	190.288
  ——	1-benzyl-4-methyl-1,4-diazepane	59039-76-8	C13H20N2	204.315
  ——	1-Benzyl-1,4-diazepane-5-thione	——	C12H16N2S	220.34

反应信息

• 作为反应物：
  描述：

  1-苄基-1,4-二氮杂环庚-5-酮 在 lithium aluminium deuteride 、 palladium diacetate 、 三乙酰氧基硼氢化钠 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 为溶剂， 20.0~100.0 ℃ 、8.0 MPa 条件下， 反应 216.0h， 生成 6-{5,5-dideutero-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl}-N-(pyridin-4-yl)pyridine-2-carboxamide
  参考文献：
  名称：

  CXCR4 Receptor Antagonists

  摘要：

  披露了一些对CXCR4受体具有拮抗作用的化合物。

  公开号：

  US20130289020A1
• 作为产物：
  描述：

  N-苄基哌啶酮 在 sodium azide 、 硫酸 作用下， 生成 1-苄基-1,4-二氮杂环庚-5-酮
  参考文献：
  名称：

  New synthesis of (±)-2-piperazinecarboxylic acid.

  摘要：

  （±）-2-哌嗪甲酸的制备是先将N-羰基乙氧基-4-哌啶酮通过施密特重排反应，随后对乳胺进行溴化；接着在单溴乳胺中间体上进行法维斯克重排反应，得到预期产品。

  DOI：

  10.1016/s0040-4039(00)74356-5

文献信息

• Novel diazepan derivatives
  申请人：Aebi Johannes

  公开号：US20070249589A1

  公开（公告）日：2007-10-25

  The invention is concerned with novel diazepan derivatives of formula (I) wherein A, X, R 3 , R 4 , R 5 , R 6 , R 8 , R 9 , R 10 , R 11 , R 12 , R 13 , m and n are as defined in the description and in the claims, as well as physiologically acceptable salts thereof. These compounds are antagonists of CCR-2 receptor, CCR-5 receptor and/or CCR-3 receptor and can be used as medicaments.

  这项发明涉及式（I）的新型二氮杂环己烷衍生物，其中A、X、R3、R4、R5、R6、R8、R9、R10、R11、R12、R13、m和n的定义如描述和索赔中所述，以及其生理上可接受的盐。这些化合物是CCR-2受体、CCR-5受体和/或CCR-3受体的拮抗剂，可用作药物。
• [EN] CXCR4 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR CXCR4
  申请人：PROXIMAGEN LTD

  公开号：WO2012049277A1

  公开（公告）日：2012-04-19

  The compounds of formula (I) are antagonists of the CXCR4 receptor Wherein R1 , X, Y and R2 are as defined in the claims.

  式(I)的化合物是CXCR4受体的拮抗剂，其中R1、X、Y和R2如权利要求中所定义。
• Monocyclic or bicyclic carbocycles and heterocycles as factor Xa inhibitors
  申请人：——

  公开号：US20020183324A1

  公开（公告）日：2002-12-05

  The present application describes monocyclic or bicyclic carbocycles and heterocycles and derivatives thereof of Formula I: 1 or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了单环或双环碳环和杂环以及其衍生物的化合物I的公式，或其药用可接受的盐形式，这些化合物对于Xa因子的抑制剂具有用处。
• Polycyclic pyrazines as potassium ion channel modulators
  申请人：Wang Xiaodong

  公开号：US20050239800A1

  公开（公告）日：2005-10-27

  The present invention provides a genus of polycyclic pyrazines that are useful as modulators of potassium ion channels. The modulators of the invention are of use in both therapeutic and diagnostic methods.

  本发明提供了一类多环吡嗪，可作为钾离子通道调节剂。该发明的调节剂可用于治疗和诊断方法。
• [EN] POLYCYCLIC PYRIMIDINES AS POTASSIUM ION CHANNEL MODULATORS<br/>[FR] PYRIMIDINES POLYCYCLIQUES UTILISES EN TANT QUE MODULATEURS DU CANAL IONIQUE DU POTASSIUM
  申请人：ICAGEN INC

  公开号：WO2005099711A1

  公开（公告）日：2005-10-27

  The present invention provides a genus of polycyclic pyrimidines that are useful as modulators of potassium ion channels. The modulators of the invention are of use in both therapeutic and diagnostic methods.

  本发明提供了一类多环嘧啶，可作为钾离子通道的调节剂。该发明的调节剂在治疗和诊断方法中均有用处。

表征谱图