N-苄基-N,N-双(2-氯乙基)胺盐酸盐 | 10429-82-0

• 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: N-苄基-N,N-双(2-氯乙基)胺盐酸盐
• 中文别名: N-苄基-双(2-氯乙基)甲胺盐酸盐；N,N-(β-氯乙基)苄胺盐酸盐双(2-氯乙基)苄胺盐酸盐；N,N-二-(2-氯乙基)苄胺盐酸盐；N-苄基-双邻氯乙基氨基盐酸盐；N-苄基双(2-氯乙基)胺，HCl；N-苄基双(2-氯乙基)胺,HCl
• 英文名称: N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine hydrochloride
• 英文别名: N,N-bis(2-chloroethyl)-N-benzylamine hydrochloride；N,N-bis(2-chloroethyl)benzylamine hydrochloric acid salt；N,N-bis(2-chloroethyl)benzenemethanamine hydrochloride；N-benzyl-N,N-bis(2-chloroethyl)amine hydrochloride；N-benzyl-N,N-di-(2-chloroethyl)amine hydrochloride；N,N-bis-(2-chloroethyl)-benzylamine hydrochloride；N-benzyl-2,2'-dichlorodiethylamine hydrochloride；benzyl-bis-(2-chloro-ethyl)-amine; hydrochloride；N-benzyl bis (2-chloroethyl)amine hydrochloride；bis(2-chloroethyl)benzylamine hydrochloride；N-benzyl-2-chloro-N-(2-chloroethyl)ethan-1-amine hydrochloride；N-Benzyl-bis(2-chloroethyl)amine hydrochloride；N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
• CAS: 10429-82-0
• 化学式: C₁₁H₁₅Cl₂N*ClH
• 分子量: 268.614
• InChiKey: AZRWNJFEUSHORT-UHFFFAOYSA-N

物化性质

• 熔点：
  134-136°
• 溶解度：
  可溶于氯仿（少量）、DMSO（少量）、甲醇（少量）

计算性质

• 辛醇/水分配系数(LogP)：
  -1.45
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  4.4
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2921499090
• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放于惰性气体中，并避免接触湿气（尤其是吸湿性的湿气）。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
N-Benzyl-bis(2-chloroethyl)amine, HCl
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
N-Benzyl-bis(2-chloroethyl)amine, HCl
Ingredient name:
CAS number: 10429-82-0

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C11H15Cl2N.ClH
Molecular weight: 268.6

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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

反应信息

• 作为反应物：
  描述：

  N-苄基-N,N-双(2-氯乙基)胺盐酸盐 在 sodium hydroxide 作用下， 以 甲基叔丁基醚 、 水 为溶剂， 反应 0.5h， 以100%的产率得到N,N-双(2-氯乙基)苯甲胺
  参考文献：
  名称：

  Piperazine-piperidine antagonists and agonists of the 5-HT1A receptor

  摘要：

  本发明涉及新型哌嗪-哌啶化合物。这些化合物可用作5-HT1A结合剂，特别是作为5-HT1A受体拮抗剂和激动剂。这些化合物在治疗中枢神经系统疾病方面很有用，如认知障碍、焦虑症、抑郁症和性功能障碍。

  公开号：

  US20070027160A1
• 作为产物：
  描述：

  2,2’-(苄基亚氨基)二乙醇 在 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 生成 N-苄基-N,N-双(2-氯乙基)胺盐酸盐
  参考文献：
  名称：

  丙酰胺衍生物作为双 μ-阿片受体激动剂和 σ1 受体拮抗剂用于治疗疼痛

  摘要：

  开发了一系列新的丙酰胺衍生物作为μ阿片受体双重激动剂和σ1受体拮抗剂。对高通量筛选命中的修饰产生了一系列哌嗪基环烷基甲基丙酰胺，其被探索以克服实现平衡的双重活性和方便的类药特性的挑战。鉴定出的先导化合物18g在多种急性（爪压）和慢性（部分坐骨神经结扎）疼痛动物模型中显示出良好的镇痛效果，与羟考酮相比，胃肠道影响减轻。

  DOI：

  10.1021/acs.jmedchem.1c00417

文献信息

• Substituted pyrrolidin-3-yl-alkyl-piperidines
  申请人：Merrell Pharmaceuticals Inc.

  公开号：US05635510A1

  公开（公告）日：1997-06-03

  The present invention relates to substituted pyrrolidinyl-3-yl-alkyl-piperidines, their stereoisomers, and pharmaceutically acceptable salts thereof and processes for preparation of the same. The compounds of the present invention are useful in their pharmacological activities such as tachykinin antagonism, especially substance P and neurokinin A antagonism, and the like. Compounds having the property of tachykinin antagonism are indicated for conditions associated with neurogenic inflammation and other diseases described herein.

  本发明涉及取代吡咯啉基-3-基-烷基-哌啶、其立体异构体和药学上可接受的盐以及其制备方法。本发明的化合物在药理活性方面具有用途，如快速激肽拮抗作用，特别是物质P和神经激肽A的拮抗作用等。具有快速激肽拮抗性质的化合物适用于与神经源性炎症和本文所述的其他疾病相关的情况。
• 4-piperazinylindole derivatives with 5-HT6 receptor affinity
  申请人：——

  公开号：US20030045527A1

  公开（公告）日：2003-03-06

  This invention relates to compounds which have generally 5-HT6 receptor affinity and which are represented by Formula I: 1 wherein R 3 is SO 2 —Ar, Ar is aryl or heteroaryl; and R 1 , R 2 , R 4 and R 5 are as defined herein; or individual isomers, racemic or non-racemic mixtures of isomers, or pharmaceutically acceptable salts or solvates thereof. The invention further relates to pharmaceutical compositions containing such compounds, methods for their use as therapeutic agents, and methods of preparation thereof.

  这项发明涉及一类通常具有5-HT6受体亲和力的化合物，其由以下式I表示： 其中R3为SO2—Ar，Ar为芳基或杂环芳基；R1、R2、R4和R5如本文所定义；或其各个异构体、外消旋或非外消旋异构体混合物，或其药用可接受盐或溶剂化合物。该发明还涉及含有这类化合物的药物组合物，以及它们作为治疗剂的使用方法和其制备方法。
• [EN] PYRIMIDINE INDOLE DERIVATIVES FOR TREATING CANCER<br/>[FR] DÉRIVÉS DE PYRIMIDINE ET D'INDOLE POUR LE TRAITEMENT DU CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2010073034A1

  公开（公告）日：2010-07-01

  There is provided pyrimidinyl indole compounds of Formula (I), or pharmaceutically acceptable salts thereof, processes for their preparation, pharmaceutical compositions containing them and their use in therapy, particularly for treating cancer.

  提供了式（I）的嘧啶基吲哚化合物，或其药用盐，其制备方法，含有它们的药物组合物以及它们在治疗中的应用，特别是用于治疗癌症。
• [EN] SPIROCYCLIC INDOLINES AS IL-17 MODULATORS<br/>[FR] INDOLINES SPIROCYCLIQUES UTILISÉES COMME MODULATEURS D'IL-17
  申请人：UCB BIOPHARMA SPRL

  公开号：WO2018229079A1

  公开（公告）日：2018-12-20

  A series of substituted spirocyclic 2-oxoindoline derivatives, and analogues thereof, being potent modulators of human IL-17 activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including inflammatory and autoimmune disorders.

  一系列替代的螺环式2-氧吲哚衍生物及其类似物，作为强效的人IL-17活性调节剂，因此在治疗和/或预防各种人类疾病，包括炎症性和自身免疫性疾病方面具有益处。
• Discovery of N-substituted 7-azaindoline derivatives as potent, orally available M1 and M4 muscarinic acetylcholine receptors selective agonists
  作者：Kentaro Takai、Yasunao Inoue、Yasuko Konishi、Atsushi Suwa、Yoshiharu Uruno、Harumi Matsuda、Tomokazu Nakako、Mutsuko Sakai、Hiroyuki Nishikawa、Gakuji Hashimoto、Takeshi Enomoto、Atsushi Kitamura、Yasuaki Uematsu、Akihiko Kiyoshi、Takaaki Sumiyoshi

  DOI：10.1016/j.bmcl.2014.04.085

  日期：2014.7

  We designed and synthesized novel N-substituted 7-azaindoline derivatives as selective M1 and M4 muscarinic acetylcholine receptors (mAChRs) agonists. Hybridization of compound 2 with the HTS hit compound 5 followed by optimization of the N-substituents of 7-azaindoline led to identification of compound 1, which showed highly selective M1 and M4 mAChRs agonistic activity, weak human ether-a-go-go related

  我们设计和合成了新型的N-取代的7-氮杂二氢吲哚衍生物，作为选择性的M 1和M 4毒蕈碱乙酰胆碱受体（mAChRs）激动剂。化合物2与HTS命中化合物5杂交，然后优化7-氮杂吲哚的N-取代基导致鉴定出化合物1，该化合物显示出高选择性的M 1和M 4 mAChRs激动活性，弱的人以太-去-可以抑制相关基因，并在多种动物中具有良好的生物利用度。