双二氯乙基胺基甲酸苄酯 | 72791-76-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 双二氯乙基胺基甲酸苄酯
• 中文别名: 双(2-氯乙基)氨基甲酸苄酯
• 英文名称: benzyl bis(2-chloroethyl)carbamate
• 英文别名: benzyl N,N-bis(2-chloroethyl)carbamate
• CAS: 72791-76-5
• 化学式: C₁₂H₁₅Cl₂NO₂
• 分子量: 276.163
• InChiKey: OBBMVFKOKGRDGS-UHFFFAOYSA-N

物化性质

• 沸点：
  376.9±42.0 °C(Predicted)
• 密度：
  1.245±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2924299090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：2-8°C，干燥密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Cbz-n,n-bis(2-chloroethyl)amine
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: N-Cbz-n,n-bis(2-chloroethyl)amine
CAS number: 72791-76-5

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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.
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: C12H15Cl2NO2
Molecular weight: 276.2

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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 chloride.

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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

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	benzyl 4-hydroxypiperazine-1-carboxylate	——	C12H16N2O3	236.271
  ——	benzyl 8-azaspiro[4.5]deca-1,3-diene-8-carboxylate	1101177-62-1	C17H19NO2	269.343

反应信息

• 作为反应物：
  描述：

  双二氯乙基胺基甲酸苄酯 在 盐酸羟胺 、 三乙胺 作用下， 反应 16.0h， 以43%的产率得到benzyl 4-hydroxypiperazine-1-carboxylate
  参考文献：
  名称：

  用于铁相关药物直接安装的N-烷基羟胺试剂的设计和可扩展合成。

  摘要：

  仲和叔烷基胺是特权物质类别，通常在药物和其他具有生物活性的小分子中发现。在本文中，我们报道了它们通过铁催化的胺化双官能化反应从烯烃直接合成。设计了十种新颖的羟胺衍生胺化试剂家族，用于通过烯烃的氨基氯化来安装几个与医学相关的胺基，例如甲胺，吗啉和哌嗪。该方法具有出色的官能团耐受性，并且将宽范围的烯烃转化为相应的产物，包括几种药物样分子。除了氨基氯化以外，还可以通过氨基叠氮化，氨基羟基化甚至分子内碳氨基化反应来安装其他功能，

  DOI：

  10.1002/anie.202008247
• 作为产物：
  描述：

  二(2-氯乙基)胺盐酸盐 、 氯甲酸苄酯 在 碳酸氢钠 作用下， 以 水 为溶剂， 生成 双二氯乙基胺基甲酸苄酯
  参考文献：
  名称：

  用于铁相关药物直接安装的N-烷基羟胺试剂的设计和可扩展合成。

  摘要：

  仲和叔烷基胺是特权物质类别，通常在药物和其他具有生物活性的小分子中发现。在本文中，我们报道了它们通过铁催化的胺化双官能化反应从烯烃直接合成。设计了十种新颖的羟胺衍生胺化试剂家族，用于通过烯烃的氨基氯化来安装几个与医学相关的胺基，例如甲胺，吗啉和哌嗪。该方法具有出色的官能团耐受性，并且将宽范围的烯烃转化为相应的产物，包括几种药物样分子。除了氨基氯化以外，还可以通过氨基叠氮化，氨基羟基化甚至分子内碳氨基化反应来安装其他功能，

  DOI：

  10.1002/anie.202008247

文献信息

• NOVEL BENZENESULFONAMIDE COMPOUNDS, METHOD FOR SYNTHESIZING SAME, AND USE THEREOF IN MEDICINE AS WELL AS IN COSMETICS
  申请人：Clary Laurence

  公开号：US20120323006A1

  公开（公告）日：2012-12-20

  Benzenesulfonamide compounds having a structure of formula (I) are described. Also described, are methods for synthesizing the compounds and to the use thereof in pharmaceutical compositions for human or veterinary medicine and in cosmetic compositions.

  描述了具有结构式（I）的苯磺酰胺化合物。还描述了合成这些化合物的方法，以及将其用于人类或兽医药物和化妆品组合物中的用途。
• Syntheses of New Spirocarbocyclic Nucleoside Analogs Using Iminonitroso Diels−Alder Reactions
  作者：Weimin Lin、Anuradha Gupta、Kyung Hee Kim、David Mendel、Marvin J. Miller

  DOI：10.1021/ol802553g

  日期：2009.1.15

  dienes coupled efficiently in a series of iminonitroso Diels−Alder reactions to produce a series of new spirocyclic adducts. Hydrogenolysis of these adducts afforded new spirocycles that contain multiple handles for further functionalization. Furthermore, stereocontrolled dihydroxylation and reductive cleavage of the spirocyclic adducts generated versatile scaffolds for the syntheses and derivatization

  N -Cbz-和Boc-保护的螺环二烯通过环戊二烯的二烷基化制备。这些二烯在一系列亚氨基亚硝基 Diels-Alder 反应中有效偶联，以产生一系列新的螺环加合物。这些加合物的氢解提供了新的螺环，其中包含用于进一步功能化的多个手柄。此外，螺环加合物的立体控制二羟基化和还原裂解为新型螺环碳环核苷类似物的合成和衍生化提供了多功能支架。
• Process for making n-(diphenylmethyl)piperazines
  申请人：Zhu Jie

  公开号：US20090143582A1

  公开（公告）日：2009-06-04

  The compound of formula (8), in racemic or single enantiomeric form, is useful in making N-(diphenylmethyl)-piperazines such as cetirizine and levocetrizine. wherein Z is preferably phenyl.

  公式（8）的化合物，无论是消旋体还是单对映体形式，对制备N-（二苯甲基）-哌嗪类化合物如西替利嗪和左西替利嗪很有用。 其中Z最好是苯基。
• PYRIMIDINE HYDROXY AMIDE COMPOUNDS AS HISTONE DEACETYLASE INHIBITORS
  申请人：Jones Simon Stewart

  公开号：US20150105384A1

  公开（公告）日：2015-04-16

  Provided herein are compounds, pharmaceutical compositions comprising such compounds, and methods of using such compounds to treat or prevent diseases or disorders associated with HDAC activity, particularly diseases or disorders that involve activity of HDAC1, HDAC2, and/or HDAC6. Also provided herein are methods for inhibiting migration of a neuroblastoma cell, inducing maturation of a neuroblastoma cell, and altering cell cycle progression of a neuroblastoma cell comprising administering to the cell a therapeutically effective amount of a HDAC1, HDAC2, and/or HDAC6 selective inhibitor or a pharmaceutically acceptable salt thereof.

  本文提供了化合物、包含这些化合物的药物组合物，以及使用这些化合物治疗或预防与HDAC活性相关的疾病或疾病的方法，特别是涉及HDAC1、HDAC2和/或HDAC6活性的疾病或疾病。本文还提供了抑制神经母细胞瘤细胞迁移、诱导神经母细胞瘤细胞成熟以及改变神经母细胞瘤细胞细胞周期进展的方法，包括向细胞施加HDAC1、HDAC2和/或HDAC6选择性抑制剂或其药用盐的治疗有效量。
• Heterocyclic Compound
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20180155333A1

  公开（公告）日：2018-06-07

  The present invention provide a compound having an orexin receptor antagonistic activity, which is expected to be useful as medicaments such as agents for the prophylaxis or treatment of sleep disorder, depression, anxiety disorder, panic disorder, schizophrenia, drug dependence, Alzheimer's disease and the like. The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有促醒素受体拮抗活性的化合物，预计可用作药物，如预防或治疗睡眠障碍、抑郁症、焦虑症、恐慌症、精神分裂症、药物依赖、阿尔茨海默病等的药剂。 本发明涉及由以下式（I）表示的化合物： 其中每个符号如规范中定义，或其盐。