7-硝基芦竹碱 | 1654-34-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 7-硝基芦竹碱
• 英文名称: N,N-dimethyl-1-(7-nitro-1H-indol-3-yl)-methanamine
• 英文别名: 7-Nitrogramine；N,N-dimethyl-1-(7-nitro-1H-indol-3-yl)methanamine
• CAS: 1654-34-8
• 化学式: C₁₁H₁₃N₃O₂
• 分子量: 219.243
• InChiKey: YLVPUBNLOINGDI-UHFFFAOYSA-N

物化性质

• 熔点：
  69-71 °C
• 沸点：
  377.9±27.0 °C(Predicted)
• 密度：
  1.287

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  64.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Dimethylamino)-7-nitro-1H-indole
Synonyms: Dimethyl[(7-nitro-1H-indol-3-yl)methyl]amine

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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: 3-(Dimethylamino)-7-nitro-1H-indole
CAS number: 1654-34-8

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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, 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: C11H13N3O2
Molecular weight: 219.2

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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：

  7-硝基芦竹碱 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.25h， 生成 7-硝基吲哚-3-乙腈
  参考文献：
  名称：

  Rapid Optimization of the Metabolic Stability of a Human Immunodeficiency Virus Type-1 Capsid Inhibitor Using a Multistep Computational Workflow

  摘要：

  DOI：

  10.1021/acs.jmedchem.0c01810
• 作为产物：
  描述：

  7-硝基吲哚 、 四甲基甲烷二胺 在 溶剂黄146 作用下， 生成 7-硝基芦竹碱
  参考文献：
  名称：

  [EN] SMALL-MOLECULE HIV-1 CAPSID PROTEIN INHIBITORS AND METHODS USING SAME
  [FR] INHIBITEURS DE PROTÉINE CAPSIDIQUE DU VIH-1 À PETITES MOLÉCULES ET LEURS PROCÉDÉS D'UTILISATION

  摘要：

  本发明提供一种治疗或预防HIV-1感染的方法，包括向受试者施用本发明中有用的一种或多种化合物的步骤。

  公开号：

  WO2019246545A1

文献信息

• [EN] SMALL-MOLECULE HIV-1 CAPSID PROTEIN INHIBITORS AND METHODS USING SAME<br/>[FR] INHIBITEURS DE PROTÉINE CAPSIDIQUE DU VIH-1 À PETITES MOLÉCULES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV DREXEL

  公开号：WO2019246545A1

  公开（公告）日：2019-12-26

  The present invention provides a method of treating or preventing HIV-1 infection in a subject, comprising the step of administering to the subject one or more of the compounds useful within the invention.

  本发明提供一种治疗或预防HIV-1感染的方法，包括向受试者施用本发明中有用的一种或多种化合物的步骤。
• Synthesis and NMR characteristics of <i>N</i> -acetyl-4-nitro, <i>N</i> -acetyl-5-nitro, <i>N</i> -acetyl-6-nitro and <i>N</i> -acetyl-7-nitrotryptophan methyl esters
  作者：Russell R. King、Larry A. Calhoun

  DOI：10.1002/mrc.2377

  日期：2009.3

  N‐acetyl‐4‐nitrotryptophan methyl ester (2), N‐acetyl‐5‐nitrotryptophan methyl ester (3), N‐acetyl‐6‐nitrotryptophan methyl ester (4) and N‐acetyl‐7‐nitrotryptophan methyl ester (5) were synthesized through a modified malonic ester reaction of the appropriate nitrogramine analogs followed by methylation with BF3‐methanol. Assignments of the 1H and 13C NMR chemical shifts were made using a combination

  N-乙酰基-4-硝基色氨酸甲酯（2）、N-乙酰基-5-硝基色氨酸甲酯（3）、N-乙酰基-6-硝基色氨酸甲酯（4）和N-乙酰基-7-硝基色氨酸甲酯（5 ) 是通过适当的硝基甘氨酸类似物的改性丙二酸酯反应合成的，然后用 BF3-甲醇进行甲基化。1H 和 13C NMR 化学位移的分配是使用 1H-1H COSY、1H-13C HETCOR 和 1H-13C 选择性 INEPT 实验的组合进行的。版权所有 © 2008 Crown 归加拿大所有。由 John Wiley & Sons, Ltd 出版
• Beta 3 adrenergic agonists
  申请人：Sall Jon Daniel

  公开号：US20050080110A1

  公开（公告）日：2005-04-14

  The present invention relates to a β3 adrenergic receptor agonist of formula (I); or a pharmaceutical salt thereof; which is capable of increasing lipolysis and energy expenditure in cells and, therefore, is useful, e.g., for treating Type 2 diabetes and/or obesity.

  本发明涉及一种β3肾上腺素能受体激动剂，其化学式为（I）；或其药用盐；该激动剂能够增加细胞中的脂解和能量消耗，因此，它可以用于治疗2型糖尿病和/或肥胖等疾病。
• 3-substituted oxindole beta-3 agonists
  申请人：——

  公开号：US20040242668A1

  公开（公告）日：2004-12-02

  The present invention relates to a &bgr;3 adrenergic receptor agonist of formula (I); or a pharmaceutical salt thereof; which is capable of increasing lipolysis and energy expenditure in cells and, therefore, is useful for treating Type 2 diabetes and/or obesity.

  本发明涉及一种&bgr;3肾上腺素受体激动剂，其化学式为(I)；或其药用盐；该激动剂能够增加细胞内的脂肪分解和能量消耗，因此对于治疗2型糖尿病和/或肥胖症具有有用性。
• 3-Substituted oxindole beta3 agonists
  申请人：Sall Jon Daniel

  公开号：US20050159473A1

  公开（公告）日：2005-07-21

  The present invention relates to a β3 adrenergic receptor agonist of formula I: or a pharmaceutical salt thereof; which is capable of increasing lipolysis and energy expenditure in cells and, therefore, is useful for treating Type 2 diabetes and/or obesity.

  本发明涉及一种式子为I的β3肾上腺素能受体激动剂或其药用盐; 该激动剂能够增加细胞内的脂肪分解和能量消耗，因此可用于治疗2型糖尿病和/或肥胖症。