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4-溴-N-(4-甲氧基苄基)-2-硝基苯胺 | 957062-86-1

中文名称
4-溴-N-(4-甲氧基苄基)-2-硝基苯胺
中文别名
——
英文名称
4-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline
英文别名
4-Bromo-N-(4-methoxybenzyl)-2-nitroaniline
4-溴-N-(4-甲氧基苄基)-2-硝基苯胺化学式
CAS
957062-86-1
化学式
C14H13BrN2O3
mdl
——
分子量
337.173
InChiKey
JYXSTHDIPJVKSH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    450.0±45.0 °C(Predicted)
  • 密度:
    1.521±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    4.4
  • 重原子数:
    20
  • 可旋转键数:
    4
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.14
  • 拓扑面积:
    67.1
  • 氢给体数:
    1
  • 氢受体数:
    4

安全信息

  • 危险品标志:
    Xi
  • 海关编码:
    2922299090

SDS

SDS:343038cc8714c26be52b525f651a8563
查看
Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 4-Bromo-N-(4-methoxybenzyl)-2-nitroaniline
Synonyms:

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 4-Bromo-N-(4-methoxybenzyl)-2-nitroaniline
CAS number: 957062-86-1

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.

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.

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.

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:

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.

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: C14H13BrN2O3
Molecular weight: 337.2

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.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

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.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

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.


SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

  • 作为反应物:
    描述:
    4-溴-N-(4-甲氧基苄基)-2-硝基苯胺氯化铵 作用下, 以 甲醇 为溶剂, 以54%的产率得到4-bromo-N1-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
    参考文献:
    名称:
    抑制 STAT3 中蛋白质-蛋白质相互作用 (PPI):对新型苯并噻二唑衍生物的洞察
    摘要:
    由于其组成型激活与恶性肿瘤之间的关系,信号转导和转录激活因子 3 (STAT3) 是一种经过验证的抗癌靶标。通过对 STAT3-SH2 结构域的虚拟筛选方法,5,6-二甲基-1H,3H-2,1,3-苯并噻二唑-2,2-二氧化物 (1) 被鉴定为潜在的 STAT3 抑制剂。一些苯并噻二唑衍生物是通过采用通用方法合成的,并通过基于 AlphaScreen 的分析进行了测试。其中,苯磺酰胺 1 作为直接 STAT3 抑制剂显示出显着的活性,IC50 = 15.8 ± 0.6 µM。值得注意的是,我们发现化合物 1 也能够与位于 SH2 结构域周围的半胱氨酸残基相互作用。通过应用质谱、液相色谱、核磁共振和紫外光谱,进行了深入研究,
    DOI:
    10.3390/molecules25153509
  • 作为产物:
    描述:
    2,5-二溴硝基苯4-甲氧基苄胺 反应 8.0h, 以95%的产率得到4-溴-N-(4-甲氧基苄基)-2-硝基苯胺
    参考文献:
    名称:
    抑制 STAT3 中蛋白质-蛋白质相互作用 (PPI):对新型苯并噻二唑衍生物的洞察
    摘要:
    由于其组成型激活与恶性肿瘤之间的关系,信号转导和转录激活因子 3 (STAT3) 是一种经过验证的抗癌靶标。通过对 STAT3-SH2 结构域的虚拟筛选方法,5,6-二甲基-1H,3H-2,1,3-苯并噻二唑-2,2-二氧化物 (1) 被鉴定为潜在的 STAT3 抑制剂。一些苯并噻二唑衍生物是通过采用通用方法合成的,并通过基于 AlphaScreen 的分析进行了测试。其中,苯磺酰胺 1 作为直接 STAT3 抑制剂显示出显着的活性,IC50 = 15.8 ± 0.6 µM。值得注意的是,我们发现化合物 1 也能够与位于 SH2 结构域周围的半胱氨酸残基相互作用。通过应用质谱、液相色谱、核磁共振和紫外光谱,进行了深入研究,
    DOI:
    10.3390/molecules25153509
点击查看最新优质反应信息

文献信息

  • Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation
    作者:Lili Chen、Zhuang Zhang、Hongtao Tian、Shan Jiang、Yunyun Ji、Mengru Liu、Jianhua Shen、Zhengyu Cao、Kai Wang
    DOI:10.1016/j.bmc.2022.116853
    日期:2022.8
    Transient receptor potential canonical (TRPC) channels are a class of non-selective cation channels expressed in a variety of tissues and organ systems where they functionally regulate physiological and pathological processes. TRPC5 has been shown to be a promising target for focal segmental glomerulosclerosis treatment. In this study, we report the synthesis and biological evaluation of a novel series
    瞬时受体电位经典 (TRPC) 通道是一类在各种组织和器官系统中表达的非选择性阳离子通道,它们在功能上调节生理和病理过程。TRPC5 已被证明是局灶节段性肾小球硬化治疗的有希望的靶点。在这项研究中,我们报告了一系列基于苯并咪唑的新型 TRPC5 抑制剂的合成和生物学评价。一种化合物8b在抑制 TRPC5 通道活性方面的效力是母体化合物 AC1903 的 100 倍。有趣的是,AC1903 和8b都以相似的效力抑制了 TRPC4 通道活性。化合物8b还显着减弱硫酸鱼精蛋白诱导的足细胞细胞骨架重组、白细胞介素 (IL)-17 诱导的细胞增殖和人角质形成细胞 HaCaT 细胞中促炎介质的表达。
  • Towards the Inhibition of Protein–Protein Interactions (PPIs) in STAT3: Insights into a New Class of Benzothiadiazole Derivatives
    作者:Matteo Mori、Ettore Gilardoni、Luca Regazzoni、Alessandro Pedretti、Diego Colombo、Gary Parkinson、Akira Asai、Fiorella Meneghetti、Stefania Villa、Arianna Gelain
    DOI:10.3390/molecules25153509
    日期:——
    transducer and activator of transcription 3 (STAT3) is a validated anticancer target due to the relationship between its constitutive activation and malignant tumors. Through a virtual screening approach on the STAT3-SH2 domain, 5,6-dimethyl-1H,3H-2,1,3-benzothiadiazole-2,2-dioxide (1) was identified as a potential STAT3 inhibitor. Some benzothiadiazole derivatives were synthesized by employing a versatile
    由于其组成型激活与恶性肿瘤之间的关系,信号转导和转录激活因子 3 (STAT3) 是一种经过验证的抗癌靶标。通过对 STAT3-SH2 结构域的虚拟筛选方法,5,6-二甲基-1H,3H-2,1,3-苯并噻二唑-2,2-二氧化物 (1) 被鉴定为潜在的 STAT3 抑制剂。一些苯并噻二唑衍生物是通过采用通用方法合成的,并通过基于 AlphaScreen 的分析进行了测试。其中,苯磺酰胺 1 作为直接 STAT3 抑制剂显示出显着的活性,IC50 = 15.8 ± 0.6 µM。值得注意的是,我们发现化合物 1 也能够与位于 SH2 结构域周围的半胱氨酸残基相互作用。通过应用质谱、液相色谱、核磁共振和紫外光谱,进行了深入研究,
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