3-硝基-N-N-丙基苯甲酰胺 | 39887-56-4

• 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: 3-硝基-N-N-丙基苯甲酰胺
• 英文名称: 3-nitro-N-propylbenzamide
• CAS: 39887-56-4
• 化学式: C₁₀H₁₂N₂O₃
• mdl: MFCD00779667
• 分子量: 208.217
• InChiKey: YLLMRPZZVCEHRO-UHFFFAOYSA-N

物化性质

• 熔点：
  77-78 °C
• 沸点：
  374.8±25.0 °C(Predicted)
• 密度：
  1.192±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-nitro-N-propylbenzamide
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.
3-nitro-N-propylbenzamide
Ingredient name:
CAS number: 39887-56-4

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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: C10H12N2O3
Molecular weight: 208.2

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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.

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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：

  3-硝基-N-N-丙基苯甲酰胺 在 palladium 10% on activated carbon 、 氢气 、 盐酸 作用下， 以 乙醇 、 水 、 乙醚 、 二氯甲烷 为溶剂， 20.0 ℃ 、2.5 MPa 条件下， 反应 1.0h， 以93%的产率得到3-amino-N-propylbenzamide hydrochloride
  参考文献：
  名称：

  The parmodulin NRD-21 is an allosteric inhibitor of PAR1 Gq signaling with improved anti-inflammatory activity and stability

  摘要：

  Novel analogs of the allosteric, biased PAR1 ligand ML161 (parmodulin 2, PM2) were prepared in order to identify potential anti-thrombotic and anti-inflammatory compounds of the parmodulin class with improved properties. Investigations of structure-activity relationships of the western portion of the 1,3-diaminobenzene scaffold were performed using an intracellular calcium mobilization assay with endothelial cells, and several heterocycles were identified that inhibited PAR1 at sub-micromolar concentrations. The oxazole NRD-21 was profiled in additional detail, and it was confirmed to act as a selective, reversible, negative allosteric modulator of PAR1. In addition to inhibiting human platelet aggregation, it showed superior anti-inflammatory activity to ML161 in a qPCR assay measuring the expression of tissue factor in response to the cytokine TNF-alpha in endothelial cells. Additionally, NRD-21 is much more plasma stable than ML161, and is a promising lead compound for the parmodulin class for anti-thrombotic and anti-inflammatory indications.

  DOI：

  10.1016/j.bmc.2019.06.043
• 作为产物：
  描述：

  间硝基苯甲酰氯 在 吡啶 作用下， 以 四氢呋喃 、 正丙胺 、 水 为溶剂， 生成 3-硝基-N-N-丙基苯甲酰胺
  参考文献：
  名称：

  Thermosensitive recording material and novel color developer compounds

  摘要：

  本发明揭示了一种热敏记录材料，包括一种片状支撑和一种热敏记录层，该热敏记录层形成在支撑的至少一个表面上，并包括一种无色或浅色染料前体和一种能够与染料前体反应并在施加热量后在其中诱导颜色形成的显色剂，其中显色剂包括由以下化学式(I)或其类似物表示的化合物：该热敏记录材料具有高灵敏度，并且可以防止白色背景部分着色和记录图像在环境抗性测试中褪色。

  公开号：

  EP1264707A3

文献信息

• 2,4-Pyrimidinediamine Compounds and Their Uses
  申请人：Singh Rajinder

  公开号：US20150266828A1

  公开（公告）日：2015-09-24

  The present invention provides 2,4-pyrimidinediamine compounds that inhibit the IgE and/or IgG receptor signaling cascades that lead to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE and/or IgG receptor signaling cascades.

  本发明提供了抑制IgE和/或IgG受体信号级联反应的2,4-嘧啶二胺化合物，该级联反应导致化学介质的释放，以及合成这些化合物的中介体和方法，以及在多种情况下使用这些化合物的方法，包括在治疗和预防由脱粒和其他由IgE和/或IgG受体信号级联反应激活引起的化学介质释放所表征、引起或相关的疾病。
• Synthesis and anion recognition studies of new oligomethylene bis(nitrophenylureylbenzamide) receptors
  作者：José García-Elías、Adrián Ochoa-Terán、Anatoli K. Yatsimirsky、Hisila Santacruz Ortega、Karen Ochoa-Lara、Luis Miguel López-Martínez、Christian L. Castro-Riquelme、Ángel L. García、Domingo Madrigal-Peralta、Victoria Labastida-Galván、Mario Ordoñez

  DOI：10.1039/c9ra05783h

  日期：——

  new series of oligomethylene bis(nitrophenylureylbenzamide) receptors were synthesized varying the relative position of the urea and amide groups (ortho 4 and meta 8) and the length of the oligomethylene chain (C2 to C8). An anion recognition study was performed with TBAX salts (X = AcO−, BzO−, F−, H2PO4−, and HP2O73−) by UV-vis and 1H NMR. The flexibility of these receptors allows a cooperative effect

  合成了一系列新的低聚亚甲基双（硝基苯基脲基苯甲酰胺）受体，改变了脲和酰胺基团（邻位 4和间位 8）的相对位置以及低聚亚甲基链的长度（C 2至 C 8）。通过 UV-vis 和1 H NMR对 TBAX 盐（X = AcO -、BzO -、F -、H 2 PO 4 -和 HP 2 O 7 3- ）进行阴离子识别研究。这些受体的灵活性允许受体中两个脲基苯甲酰胺单元的协同作用。值得注意的是，邻位有利于与羧酸盐的配合物中的 1:1 化学计量。在这项工作中，与两种类型的受体4和8以及焦磷酸氢 形成 2 : 1 受体-阴离子复合物和获得的高 log K值非常重要。NMR 研究证明了超分子复合物的形成，即使在竞争性溶剂（如 DMSO）中也是如此。
• A Mild and Clean Method for Oxidative Formation of Amides from Aldehydes and Amines
  作者：Weixing Qian、Weiliang Bao、Chen Fang

  DOI：10.1055/s-2008-1078218

  日期：——

  A metal-free direct oxidative formation of amides from aldehydes and amines using a hypervalent iodine(III) reagent or an ion-supported hypervalent iodine(III) reagent as a recyclable oxidant under mild conditions is reported.

  报道了使用高价碘 (III) 试剂或离子支持的高价碘 (III) 试剂作为可回收氧化剂在温和条件下从醛和胺中无金属直接氧化形成酰胺。
• Carbacyclin analogues
  申请人：THE UPJOHN COMPANY

  公开号：EP0159784A1

  公开（公告）日：1985-10-30

  A compound of the formula and intermediates useful in preparing same.

  一种化合物的公式及其制备过程中有用的中间体。
• 2, 4-pyrimidinediamine compounds and their uses
  申请人：Singh Rajinder

  公开号：US20050038243A1

  公开（公告）日：2005-02-17

  The present invention provides 2,4-pyrimidinediamine compounds that inhibit the IgE and/or IgG receptor signaling cascades that lead to the release of chemical mediators, intermediates and methods of synthesizing the compounds and methods of using the compounds in a variety of contexts, including in the treatment and prevention of diseases characterized by, caused by or associated with the release of chemical mediators via degranulation and other processes effected by activation of the IgE and/or IgG receptor signaling cascades.

  本发明提供了抑制IgE和/或IgG受体信号级联，从而导致化学介质释放的2,4-嘧啶二胺化合物，以及合成这些化合物的中间体和方法，以及在多种情况下使用这些化合物的方法，包括在治疗和预防通过去颗粒化和其他由IgE和/或IgG受体信号级联激活的过程引起或与之相关的化学介质释放所表征的疾病中使用。