N-甲基-4-氯苯乙胺 | 38171-31-2

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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-甲基-4-氯苯乙胺
• 中文别名: N-甲基-4-氯-Β-苯乙胺；4-氯-N-甲基苯乙胺
• 英文名称: 2-(4-chlorophenyl)-N-methylethanamine
• 英文别名: 2-(4-chlorophenyl)-N-methylethan-1-amine；N-methyl-2-(4-chlorophenyl)ethylamine；N-Methyl 4-chlorophenethylamine
• CAS: 38171-31-2
• 化学式: C₉H₁₂ClN
• mdl: MFCD06738716
• 分子量: 169.654
• InChiKey: VCSUCPDSYSXLEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2921199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Methyl 4-chlorophenethylamine
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-Methyl 4-chlorophenethylamine
CAS number: 38171-31-2

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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: C9H12ClN
Molecular weight: 169.7

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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-甲基-4-氯苯乙胺 在 aluminum (III) chloride 、 四丁基溴化铵 、 碳酸氢钠 、 caesium carbonate 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 22.5h， 生成 8-chloro-3-methyl-1-methylidene-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
  参考文献：
  名称：

  [EN] PROCESS FOR THE ENANTIOSELECTIVE SYNTHESIS OF A TETRAHYDROBENZAZEPINE COMPOUND
  [FR] PROCÉDÉ DE SYNTHÈSE ÉNANTIOSÉLECTIVE D'UN COMPOSÉ TÉTRAHYDROBENZAZÉPINE

  摘要：

  公开号：

  WO2014060575A3
• 作为产物：
  描述：

  4-氯苯乙胺 在 lithium aluminium tetrahydride 、 碳酸氢钠 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 21.0h， 生成 N-甲基-4-氯苯乙胺
  参考文献：
  名称：

  合成多种α-重氮酰胺的有效方法

  摘要：

  金属催化的类胡萝卜素化学可用于从α-重氮羰基化合物合成各种范围的小分子。本文描述了三种合成α-重氮酰胺的方法，并确定了它们的范围和局限性。在这些综合研究的基础上，提供了建议，以帮助针对特定类别的产品选择最合适的方法。各种不同的α-重氮乙酰胺的实用，有效的合成方法有望促进发现许多不同类别的生物活性小分子。

  DOI：

  10.1055/s-0039-1690905

文献信息

• CHEMOKINE RECEPTOR ANTAGONISTS AND METHODS OF USE THEREOF
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20160031908A1

  公开（公告）日：2016-02-04

  Disclosed are novel compounds and a method of treating a disease associated with aberrant leukocyte recruitment and/or activation. The method comprises administering to a subject in need an effective amount of a compound represented by: or physiologically acceptable salt thereof.

  揭示了新颖的化合物以及治疗与异常白细胞召集和/或激活相关的疾病的方法。该方法包括向需要的受试者施用代表的化合物的有效量： 或其生理上可接受的盐。
• [EN] P300/CBP HAT INHIBITORS<br/>[FR] INHIBITEURS D'HAT P300/CBP
  申请人：CONSTELLATION PHARMACEUTICALS INC

  公开号：WO2019161162A1

  公开（公告）日：2019-08-22

  Provided are compounds of Formula (I): and pharmaceutically acceptable salts and compositions thereof, which are useful for treating a variety of conditions associated with histone acetyltransferase (HAT).

  提供的是Formula (I)的化合物及其药用可接受的盐和组合物，可用于治疗与组蛋白乙酰转移酶（HAT）相关的各种疾病。
• [EN] PEPTIDOMIMETIC N5-METHYL-N2-(NONANOYL-L-LEUCYL)-L-GLUTAMINATE DERIVATIVES, TRIAZASPIRO[4.14]NONADECANE DERIVATIVES AND SIMILAR COMPOUNDS AS INHIBITORS OF NOROVIRUS AND CORONAVIRUS REPLICATION<br/>[FR] DÉRIVÉS DE N5-MÉTHYL-N2-(NONANOYL-L-LEUCYL)-L-GLUTAMINATE PEPTIDOMIMÉTIQUES, DÉRIVÉS DE TRIAZASPIRO[4.14]NONADÉCANE ET COMPOSÉS SIMILAIRES UTILISÉS EN TANT QU'INHIBITEURS DE RÉPLICATION DE NOROVIRUS ET DE CORONAVIRUS
  申请人：COCRYSTAL PHARMA INC

  公开号：WO2021188620A1

  公开（公告）日：2021-09-23

  Peptidomimetic N5-methyl-N2-(nonanoyl-L-leucyl)-L-glutaminate derivatives, triazaspiro[4.14]nonadecane derivatives and similar compounds for use in methods of inhibiting the replication of noroviruses and coronaviruses in a biological sample or patient, for use in reducing the amount of noroviruses or coronaviruses in a biological sample or patient, and for use in treating norovirus and coronavirus in a patient, comprising administering to said biological sample or patient a safe and effective amount of a compound represented by formulae I or II, or a pharmaceutically acceptable salt thereof. The present description discloses the synthesis and characterisation of exemplary compounds as well as pharmacological data thereof (e.g. page 99 to page 271; examples 1 to 3; compounds A1 to A104 and Bl to B66; tables A to E).

  肽拟态N5-甲基-N2-(壬酰基-L-亮氨酰基)-L-谷氨酸衍生物，三唑螺[4.14]十九烷衍生物以及类似化合物用于抑制生物样本或患者中诺如病毒和冠状病毒的复制，用于减少生物样本或患者中诺如病毒或冠状病毒的数量，以及用于治疗患者中的诺如病毒和冠状病毒，包括向所述生物样本或患者施用由公式I或II表示的化合物的安全有效量，或其药用可接受盐。本描述公开了典型化合物的合成和特性，以及其药理数据（例如，第99页至第271页；例1至例3；化合物A1至A104和B1至B66；表A至表E）。
• Indole-Containing Amidinohydrazones as Nonpeptide, Dual RXFP3/4 Agonists: Synthesis, Structure–Activity Relationship, and Molecular Modeling Studies
  作者：Dongliang Guan、Md Toufiqur Rahman、Elaine A. Gay、Vineetha Vasukuttan、Kelly M. Mathews、Ann M. Decker、Alexander H. Williams、Chang-Guo Zhan、Chunyang Jin

  DOI：10.1021/acs.jmedchem.1c01081

  日期：2021.12.23

  reward. However, exploration of its therapeutic applications has been hampered by the lack of small molecule ligands and the cross-activation of RXFP1 in the brain and RXFP4 in the periphery. Herein, we report the first structure–activity relationship studies of a series of novel nonpeptide amidinohydrazone-based agonists, which were characterized by RXFP3 functional and radioligand binding assays.

  中枢松弛素 3/RXFP3 系统在压力反应、喂养和奖励动机中发挥重要作用。然而，由于缺乏小分子配体以及大脑中 RXFP1 和外周 RXFP4 的交叉激活，阻碍了对其治疗应用的探索。在此，我们报告了一系列新型非肽脒腙类激动剂的首次构效关系研究，其特征在于 RXFP3 功能和放射性配体结合测定。几种强效且有效的RXFP3激动剂(例如，10d )被鉴定为EC 50值<10 nM。这些化合物对 RXFP4 也具有高效力，但对 RXFP1 没有激动剂活性，表明 RXFP3/4 的选择性比 RXFP1 高 100 倍以上。体外ADME 和药代动力学评估显示脒腙衍生物可能具有有限的脑渗透性。总的来说，我们的研究结果为进一步优化先导化合物以开发合适的激动剂来探测大脑中的 RXFP3 功能提供了基础。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：MEDICAL RES COUNCIL TECHNOLOGY

  公开号：WO2010106333A1

  公开（公告）日：2010-09-23

  A compound of formula (I), or a pharmaceutically acceptable salt or ester thereof, wherein R1 is selected from: aryl; heteroaryl; -NHR3; fused aryl-C4-7-heterocycloalkyI; -CONR4R5; -NHCOR6; -C3-7-cycloalkyl; -O-C3-7-cycloalkyl; -NR3R6; and optionally substituted -C1-6 alkyl; wherein said aryl, heteroaryl, fused aryl-C4-7-heterocycloalkyl and C4-7-heterocycloalkyl are each optionally substituted; R2 is selected from hydrogen, aryl, C1-6-alkyl, C2-6-alkenyl, C3-7-cycloalkyl, heteroaryl, C4-7 heterocycloalkyl and halogen, wherein said C1-6-alkyl, C2-6-alkenyl, aryl, heteroaryl and C4-7-heterocycloalkyl are each optionally substituted. Further aspects relate to pharmaceutical compositions, therapeutic uses and process for preparing compounds of formula (I).

  一种具有式（I）的化合物，或其药学上可接受的盐或酯，其中R1选自：芳基；杂环芳基；-NHR3；融合芳基-C4-7-杂环烷基；-CONR4R5；-NHCOR6；-C3-7-环烷基；-O-C3-7-环烷基；-NR3R6；和可选择地取代的-C1-6烷基；其中所述的芳基、杂环芳基、融合芳基-C4-7-杂环烷基和C4-7-杂环烷基均可选择地取代；R2选自氢、芳基、C1-6-烷基、C2-6-烯基、C3-7-环烷基、杂环芳基、C4-7-杂环烷基和卤素，其中所述的C1-6-烷基、C2-6-烯基、芳基、杂环芳基和C4-7-杂环烷基均可选择地取代。进一步涉及制备具有式（I）的化合物的药物组合物、治疗用途和制备方法的其他方面。