3-氨基-4-乙基氨基-苯甲酸甲酯 | 343942-49-4

• 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-氨基-4-乙基氨基-苯甲酸甲酯
• 英文名称: 3-amino-4-ethylamino-benzoic acid methyl ester
• 英文别名: 3-amino-4-ethylaminobenzoic acid methyl ester；Methyl 3-amino-4-(ethylamino)benzoate
• CAS: 343942-49-4
• 化学式: C₁₀H₁₄N₂O₂
• 分子量: 194.233
• InChiKey: ZDKQABRPOCPNBI-UHFFFAOYSA-N

物化性质

• 熔点：
  136-137 °C
• 沸点：
  357.4±32.0 °C(Predicted)
• 密度：
  1.173±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2922499990

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-amino-4-(ethylamino)benzoate
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: Methyl 3-amino-4-(ethylamino)benzoate
CAS number: 343942-49-4

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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: C10H14N2O2
Molecular weight: 194.2

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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-氨基-4-乙基氨基-苯甲酸甲酯 在 五氯化磷 、 sodium hydride 、 三乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 二甲基亚砜 为溶剂， 反应 76.0h， 生成 1,3-dimethyl-1H-pyrazol-5-yl 1-ethyl-2-oxo-3-propyl-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate
  参考文献：
  名称：

  Synthesis and bioevaluation of pyrazole-benzimidazolone hybrids as novel human 4-Hydroxyphenylpyruvate dioxygenase inhibitors

  摘要：

  4-Hydroxyphenylpyruvate dioxygenase (HPPD), an essential enzyme in tyrosine catabolism, is an important target for treating type I tyrosinemia. Inhibition of HPPD can effectively alleviate the symptoms of type I tyrosinemia. However, only one commercial HPPD inhibitor, 2-(2-nitro-4-trifluoromethylbenzoyl) cyclohexane-1,3-dione (NTBC), has been available for clinical use so far. In the present study, a series of novel pyrazole-benzimidazolone hybrids were designed, synthesized and evaluated as potent human HPPD inhibitors. Most of the new compounds displayed significant inhibitory activity against the recombinant human HPPD. Moreover, compound 91 was identified as the most potent candidate with IC50 value of 0.021 mu M against recombinant human HPPD, about 3-fold more potent than NTBC. Thus the pyrazole-benzimidazolone hybrid has great potential to be further developed for the treatment of type I tyrosinemia. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.01.018
• 作为产物：
  描述：

  4-氯-3-硝基苯甲酸 在 palladium on activated charcoal 盐酸 、 氢气 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 80.0 ℃ 、275.79 kPa 条件下， 生成 3-氨基-4-乙基氨基-苯甲酸甲酯
  参考文献：
  名称：

  某些带有酰胺或am基的新型1H-苯并咪唑-5-羧酸甲酯或乙酯的合成及强效抗菌活性。

  摘要：

  合成了一系列在C-2位带有酰胺或am取代的甲基或苯基基团的苯并咪唑-5-羧酸烷基酯衍生物，并评估了其对金黄色葡萄球菌，耐甲氧西林金黄色葡萄球菌（MRSA）的抗菌和抗真菌活性，粪链球菌，耐甲氧西林的表皮葡萄球菌（MRSE），大肠杆菌和白色念珠菌。结果表明，尽管所有简单的乙酰胺基本上都没有活性，但芳族酰胺和am具有强大的抗菌活性。芳族am衍生物13 fh对MRSA和MRSE表现出最佳的抑制活性，其1.56-0.39 microg / mL MIC值。

  DOI：

  10.1016/j.bmc.2004.12.025

文献信息

• Substituted Fused Imidazole Derivatives, Pharmaceutical Compositions, and Methods of Use Thereof
  申请人：Mjalli Adnan M. M.

  公开号：US20110201604A1

  公开（公告）日：2011-08-18

  Substituted fused imidazole derivatives, methods of their preparation, pharmaceutical compositions comprising a substituted fused imidazole derivative, and methods of use in treating inflammation are provided. The substituted fused imidazole derivatives may control the activity or the amount or both the activity and the amount of heme-oxygenase.

  提供了替代融合咪唑衍生物、其制备方法、包含替代融合咪唑衍生物的药物组合物，以及在治疗炎症中使用的方法。这些替代融合咪唑衍生物可能控制血红素氧合酶的活性或数量，或者同时控制活性和数量。
• The discovery of new scaffold of plant activators: From salicylic acid to benzotriazole
  作者：Kang Chang、Jian-Qin Chen、Yan-Xia Shi、Mei-Jian Sun、Peng-Fei Li、Zhen-Jiang Zhao、Wei-Ping Zhu、Hong-Lin Li、Yu-Fang Xu、Bao-Ju Li、Xu-Hong Qian

  DOI：10.1016/j.cclet.2017.02.004

  日期：2017.4

  Abstract Started from salicylic acid (SA) and related commercialized plant activators, based on molecular three-dimensional shape and pharmacophore similarity comparison (SHAFTS), a new lead compound benzotriazole was predicted and a series of benzotriazole derivatives were designed and synthesized. The bioassay showed that benzotriazole had high activity against a broad spectrum of diseases including

  摘要从水杨酸（SA）和相关的商业化植物活化剂开始，基于分子三维形状和药效团相似度比较（SHAFTS），预测了一种新的铅化合物苯并三唑，并设计和合成了一系列苯并三唑衍生物。生物测定表明，苯并三唑在体内对多种疾病（包括真菌和卵菌）具有高活性，但在体外则无活性。并且在1'-位和5'-位引入适当的基团对于该活性是有利的。因此，它们具有被开发为新型植物激活剂的潜力。
• [EN] NICOTINAMIDE DERIVATIVES<br/>[FR] DÉRIVÉS DE NICOTINAMIDE
  申请人：PFIZER LTD

  公开号：WO2009153721A1

  公开（公告）日：2009-12-23

  The present invention relates to compounds of the formula (I) and pharmaceutically acceptable salts and solvates thereof, wherein the substituents are defined herein, to compositions containing such compounds and to the uses of such compounds for the treatment of allergic and respiratory conditions.

  本发明涉及式(I)化合物及其药用可接受的盐和溶剂化物，其中取代基在此处定义，含有此类化合物的组合物，以及使用此类化合物治疗过敏和呼吸系统疾病的用途。
• HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY
  申请人：Grewal Gurmit

  公开号：US20100029643A1

  公开（公告）日：2010-02-04

  The invention relates to chemical compounds of formula (I), (Ia) and (Ib) or pharmaceutically acceptable salts thereof, which possess Edg-1 antagonistic activity and are accordingly useful for their anti-cancer activity and thus in methods of treatment of the human or animal body. The invention also relates to processes for the manufacture of said chemical compounds, to pharmaceutical compositions containing them and to their use in the manufacture of medicaments for use in the production of an anti-cancer effect in a warm-blooded animal, such as man.

  该发明涉及化学式（I），（Ia）和（Ib）或其药学上可接受的盐的化合物，其具有Edg-1拮抗活性，因此在抗癌活性和人或动物体的治疗方法中有用。该发明还涉及制造上述化学化合物的过程，含有它们的制药组合物以及在制造用于在温血动物（如人）中产生抗癌效果的药物的制造中使用它们。
• Nicotinamide Derivatives
  申请人：Crawforth James Michael

  公开号：US20110306597A1

  公开（公告）日：2011-12-15

  The present invention relates to compounds of the formula (I) and pharmaceutically acceptable salts and solvates thereof, wherein the substituents are defined herein, to compositions containing such compounds and to the uses of such compounds for the treatment of allergic and respiratory conditions.

  本发明涉及公式(I)的化合物及其药学上可接受的盐和溶剂，其中取代基在此定义，以及包含这种化合物的组合物，以及这种化合物用于治疗过敏和呼吸系统疾病的用途。