N-Boc-3-溴-N-甲基苯胺 | 57598-34-2

• 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-Boc-3-溴-N-甲基苯胺
• 英文名称: tert-butyl N-(3-bromophenyl)-N-methylcarbamate
• 英文别名: tert-butyl (3-bromophenyl)(methyl)carbamate；3-Bromo-N-tert-butoxycarbonyl-N-methylaniline；N-BOC-N-Methyl-3-bromoaniline
• CAS: 57598-34-2
• 化学式: C₁₂H₁₆BrNO₂
• 分子量: 286.169
• InChiKey: BJNPOFRPHNDRHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  3
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-BOC-N-Methyl-3-bromoaniline
Synonyms: tert-Butyl N-(3-bromophenyl)-N-methylcarbamate

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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-BOC-N-Methyl-3-bromoaniline
CAS number: 57598-34-2

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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.
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: C12H16BrNO2
Molecular weight: 286.2

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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 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：

  N-Boc-3-溴-N-甲基苯胺 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 生成 3-溴-N-甲基苯胺
  参考文献：
  名称：

  用于苯乙烯和1,3-丁二烯的高度区域选择性加氢氨基烷基化的2,6-双（苯基氨基）吡啶并钛催化剂

  摘要：

  与c  C键的形成末端烯烃，1,3-二烯，或苯乙烯的催化hydroaminoalkylation允许胺的直接和高度原子效率的（100％）的合成可导致形成两种区域异构体的，直链和支链产物。我们提出了一种新型的带有2,6-双（苯基氨基）吡啶基配体的钛催化剂，用于苯乙烯和1-苯基-1,3-丁二烯的分子间加氢烷基化反应，可提供相应的线性加氢烷基化产物，具有出色的区域选择性。

  DOI：

  10.1002/anie.201403203
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 4-二甲氨基吡啶 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 32.17h， 生成 N-Boc-3-溴-N-甲基苯胺
  参考文献：
  名称：

  HF/碱试剂哈米特酸度的测定

  摘要：

  利用 HF/碱试剂的酸性对于提高氟化反应的效率和选择性至关重要。然而，尚未报道评估其酸性特性的通用方法，并且实验设计仍然依赖于试错法。我们报告了一种基于19 F NMR 光谱的新方法，可实现高灵敏度测量和短时间分析。有利的是，指标的基本属性可以通过DFT计算在上游确定，从而提供简单而稳健的半经验方法。特别是，本研究中使用的指标经过合理设计，符合概念上吸引人且常用的哈米特量表。该方法已应用于市售和最近开发的 HF/碱试剂。

  DOI：

  10.1021/jacs.4c02344

文献信息

• [EN] PIPERIDINYL COMPOUNDS THAT SELECTIVELY BIND INTEGRINS<br/>[FR] COMPOSES DE PIPERIDINYLE LIANT SELECTIVEMENT LES INTEGRINES
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2004020435A1

  公开（公告）日：2004-03-11

  The invention is directed to piperidinyl compounds of formula (I) and (II) that selectively bind integrin receptors and methods for treating an integrin mediated disorder, wherein W, R2, Z and q are described in the application.

  这项发明涉及选择性结合整合素受体的式(I)和(II)的哌啶基化合物，以及治疗整合素介导的疾病的方法，其中W、R2、Z和q在申请中有描述。
• [EN] DIACYLGLYCEROL KINASE MODULATING COMPOUNDS<br/>[FR] COMPOSÉS MODULANT LA DIACYLGLYCÉROL KINASE
  申请人：CARNA BIOSCIENCES INC

  公开号：WO2021130638A1

  公开（公告）日：2021-07-01

  The present disclosure provides diacylglycerol kinase modulating compounds, and pharmaceutical compositions thereof, for treating cancer, including solid tumors, and viral infections, such as HIV or hepatitis B virus infection. The compounds can be used alone or in combination with other agents.

  本公开提供了调节二酰基甘油激酶的化合物以及用于治疗癌症（包括实体瘤）和病毒感染（如HIV或乙型肝炎病毒感染）的药物组合物。这些化合物可以单独使用或与其他药物联合使用。
• Sulfonamide inhibitors of aspartyl protease
  申请人：——

  公开号：US20020049201A1

  公开（公告）日：2002-04-25

  The present invention relates to a novel class of sulfonamides which are aspartyl protease inhibitors. In one embodiment, this invention relates to a novel class of HIV aspartyl protease inhibitors characterized by specific structural and physicochemical features. This invention also relates to pharmaceutical compositions comprising these compounds. The compounds and pharmaceutical compositions of this invention are particularly well suited for inhibiting HIV-1 and HIV-2 protease activity and consequently, may be advantageously used as anti-viral agents against the HIV-1 and HIV-2 viruses. This invention also relates to methods for inhibiting the activity of HIV aspartyl protease using the compounds of this invention and methods for screening compounds for anti-HIV activity.

  本发明涉及一类新型磺胺类化合物，其为天冬氨酸蛋白酶抑制剂。在一个实施例中，本发明涉及一类新型HIV天冬氨酸蛋白酶抑制剂，其具有特定的结构和理化特征。本发明还涉及包含这些化合物的药物组合物。本发明的化合物和药物组合物特别适用于抑制HIV-1和HIV-2蛋白酶活性，因此，可以有利地用作抗HIV-1和HIV-2病毒的抗病毒剂。本发明还涉及使用本发明的化合物抑制HIV天冬氨酸蛋白酶活性的方法以及筛选具有抗HIV活性的化合物的方法。
• Investigation of the molecular characteristics of bisindole inhibitors as HIV-1 glycoprotein-41 fusion inhibitors
  作者：Guangyan Zhou、Shidong Chu、Ariana Nemati、Chunsheng Huang、Beth A. Snyder、Roger G. Ptak、Miriam Gochin

  DOI：10.1016/j.ejmech.2018.10.048

  日期：2019.1

  each of the ring systems and various substituents to compound potency. Hydrophobicity, polarity and charge were varied to produce 35 new compounds that were evaluated in binding, cell-cell fusion and viral infectivity assays. We found that (a) activity based solely on increasing hydrophobic content plateaued at ∼ 200 nM; (b) the bisindole scaffold surpassed other heterocyclic ring systems in efficacy;

  在以前的工作中，我们描述了靶向6到6-6'-双吲哚化合物作为HIV-1融合有效抑制剂的病毒糖蛋白41 N七重复序列区域上的疏水口袋。具有亚微摩尔IC50的两种有前途的化合物包含一个苯甲酸基团和一个连接在两个吲哚氮原子上的苯甲酸酯基。在这里，我们进行了详尽的结构-活性关系（SAR）研究，评估了每个环系统和各种取代基对化合物效能的贡献。改变疏水性，极性和电荷以产生35种新化合物，这些化合物在结合，细胞-细胞融合和病毒感染性测定中进行了评估。我们发现（a）活性仅基于增加的疏水性含量稳定在约200 nM；（b）双吲哚支架的功效超过其他杂环系统；（c）可能在口袋中涉及Gln575的极性相互作用可以取代特异性较低的疏水相互作用；（d）苯甲酸酯部分似乎没有与袋形成特定的接触。该疏水基团对化合物效价的重要性表明了一种机制，在融合过程中它可能与第三组分（例如膜）相互作用。与较早的化合物相比，发现了一种有前途
• Biaromatic ligand activators of PPARgamma receptors
  申请人：——

  公开号：US20030134885A1

  公开（公告）日：2003-07-17

  Novel pharmaceutical/cosmetic compositions contain at least one biaromatic ligand activator of a PPAR&ggr; receptor, such biaromatic ligand having the structural formula (I): 1 and are well suited, inter alia, for regulating and/or restoring skin lipid metabolism, for treating a wide variety of dermatological afflictions, and for preventing and/or treating the signs of aging and/or dry skin.

  新型的制药/化妆品组合物至少包含一种PPAR&ggr;受体的双芳香配体激活剂，该双芳香配体具有结构式(I):1，并且非常适合调节和/或恢复皮肤脂质代谢，治疗各种皮肤病症，以及预防和/或治疗衰老和/或干燥皮肤的迹象。