4-(2-溴乙基)苯胺盐酸盐(1:1) | 26407-07-8

• 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: 4-(2-溴乙基)苯胺盐酸盐(1:1)
• 中文别名: 4-(2-溴乙基)苯胺盐酸盐
• 英文名称: 4-(2-bromo-ethyl)-aniline; hydrochloride
• 英文别名: 4-(2-Brom-aethyl)-anilin; Hydrochlorid；4-(2-Bromoethyl)aniline hydrochloride；4-(2-bromoethyl)aniline;hydrochloride
• CAS: 26407-07-8
• 化学式: C₈H₁₀BrN*ClH
• 分子量: 236.539
• InChiKey: UTDQPIXNPMGGPK-UHFFFAOYSA-N

物化性质

• 熔点：
  212-213 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.63
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  26
• 氢给体数：
  2
• 氢受体数：
  1

安全信息

• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(2-bromoethyl)aniline HCl
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: 4-(2-bromoethyl)aniline HCl
CAS number: 26407-07-8

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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: C8H11BrClN
Molecular weight: 236.5

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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, 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：

  4-(2-溴乙基)苯胺盐酸盐(1:1) 在 硫酸 、 sodium nitrite 作用下， 生成 4-羟基苯乙基溴
  参考文献：
  名称：

  309.酪氨酸的同系物α-氨基-γ-（对羟基苯基）丁酸的合成

  摘要：

  DOI：

  10.1039/jr9470001571
• 作为产物：
  描述：

  4-硝基苯乙基溴 在 platinum(IV) oxide 盐酸 、 氢气 作用下， 以 乙醇 为溶剂， 生成 4-(2-溴乙基)苯胺盐酸盐(1:1)
  参考文献：
  名称：

  Practical Synthesis ofp‐Aminophenethylspiperone (NAPS), a High‐Affinity, Selective D₂‐Dopamine Receptor Antagonist

  摘要：

  Because attempts to scale up the published synthetic preparation of p-aminophenethylspiperone (NAPS) by N-alkylation of spiperone with 4-nitrophenethyl bromide followed by reduction gave poor yields and difficulties during purification, an alternative synthetic approach has been developed. Use of 4-(N-tert-butyloxycarbonyl) aminophenethyl bromide to alkylate spiperone followed by the Boc group deprotection gave NAPS in 56% yield. This procedure provides an improved and efficient synthesis of the important high-affinity, selective D-2-dopamine receptor antagonist NAPS.

  DOI：

  10.1080/00397910701821135

文献信息

• 一种米拉贝隆的制备方法
  申请人：江西同和药业股份有限公司

  公开号：CN103864713B

  公开（公告）日：2016-03-09

  本发明公开了一种米拉贝隆的制备方法，包括以下步骤：Ⅰ：结构式5的2-（2-氨基噻唑-4-）乙酸盐酸盐与氨基保护剂进行反应，得到结构式4的化合物；Ⅱ：结构式4的化合物与结构式3的化合物，在缩合剂与缚酸剂的存在下，进行缩合反应，得到结构式2的化合物。Ⅲ：结构式2的化合物与（R）-2-氨基-1-苯乙醇在缚酸剂的作用下进行取代反应，反应完全后，加入脱保护基试剂，脱去保护基得到结构式1的米拉贝隆。本发明合成工艺技术步骤少，方法简单，收率高，无需巨毒品和特殊设备，并适合工业大规模生产。
• Tröger's base analogs. New structural units for the preparation of chiral hosts and metal ligands.
  作者：Craig S. Wilcox

  DOI：10.1016/s0040-4039(00)98915-9

  日期：——
• Practical Synthesis of<i>p</i>‐Aminophenethylspiperone (NAPS), a High‐Affinity, Selective D₂‐Dopamine Receptor Antagonist
  作者：Chunyang Jin、Louise D. Mayer、Anita H. Lewin、Kenneth S. Rehder、George A. Brine

  DOI：10.1080/00397910701821135

  日期：2008.2.13

  Because attempts to scale up the published synthetic preparation of p-aminophenethylspiperone (NAPS) by N-alkylation of spiperone with 4-nitrophenethyl bromide followed by reduction gave poor yields and difficulties during purification, an alternative synthetic approach has been developed. Use of 4-(N-tert-butyloxycarbonyl) aminophenethyl bromide to alkylate spiperone followed by the Boc group deprotection gave NAPS in 56% yield. This procedure provides an improved and efficient synthesis of the important high-affinity, selective D-2-dopamine receptor antagonist NAPS.
• 309. The synthesis of α-amino-γ-(p-hydroxyphenyl)butyric acid, a homologue of tyrosine
  作者：W. Charles Evans、Norman Walker

  DOI：10.1039/jr9470001571

  日期：——