3-甲基-4-硝基苯甲酸乙酯 | 30650-90-9

• 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-甲基-4-硝基苯甲酸乙酯
• 中文别名: 4-硝基-3-甲基苯甲酸乙酯
• 英文名称: ethyl 3-methyl-4-nitrobenzoate
• 英文别名: 3-methyl-4-nitro-benzoic acid ethyl ester
• CAS: 30650-90-9
• 化学式: C₁₀H₁₁NO₄
• mdl: MFCD00115804
• 分子量: 209.202
• InChiKey: OAXJZQMFWBIRKF-UHFFFAOYSA-N

物化性质

• 熔点：
  53-55°C
• 沸点：
  331.3±30.0 °C(Predicted)
• 密度：
  1.216±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  如果遵照规格使用和储存，则不会分解，未有已知危险反应。避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 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：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 3-methyl-4-nitrobenzoate
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: Ethyl 3-methyl-4-nitrobenzoate
CAS number: 30650-90-9

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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: C10H11NO4
Molecular weight: 209.2

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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-甲基-4-硝基苯甲酸乙酯 在 双联邻苯二酚硼酸酯 、 水 作用下， 以 四氢呋喃 为溶剂， 以94 %的产率得到4-氨基-3-甲基苯甲酸乙酯
  参考文献：
  名称：

  通过硝基芳烃还原和亚胺水加氢一锅法构建四氢喹喔啉的无金属级联反应

  摘要：

  开发了一种无金属一锅级联工艺，包括还原硝基芳烃、环化以及用 B 2 cat 2和水对亚胺进行连续氢化，以直接从容易获得的 2-硝基苯胺或邻二硝基苯与 α-酮酯构建二氢喹喔啉酮和四氢喹喔啉和α-二酮。该策略以良好至优异的产率和对许多官能团的耐受性提供了各种二氢喹喔啉酮和四氢喹喔啉。通过控制实验和密度泛函理论（DFT）计算进行的机理研究表明，该级联过程涉及硝基芳烃的脱氧还原、美拉德反应和氢化生成二氢喹喔啉酮和四氢喹喔啉。该方法旨在减少对环境的影响，同时保持硝基芳烃还原和二氢喹喔啉酮和四氢喹喔啉合成的高产率和选择性。

  DOI：

  10.1039/d3nj05093a
• 作为产物：
  描述：

  3-甲基-4-硝基苯甲酸 在 氯化亚砜 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以96.1%的产率得到3-甲基-4-硝基苯甲酸乙酯
  参考文献：
  名称：

  氘代甲基替米沙坦及其制备方法和用途

  摘要：

  本发明属于有机和药物合成领域，公开一种氘代甲基替米沙坦及其制备方法和用途。该方法以3‑甲基‑4‑硝基苯甲酸为原料、氘代碘甲烷为氘代原料，经十一步反应合成得氘代替米沙坦‑d3。本发明制备方法操作简便，节省氘代试剂，成本低廉，易纯化。通过快速制备色谱纯化后得到纯品。依据本发明制得的氘代替米沙坦标准品纯度高，化学性质稳定；可方便用于分析用标准品的配制。本发明制备方法可用于生产分析检测氘代替米沙坦时使用的氘代内标物；可以制得药物组合物，即用于血管紧张素II受体拮抗剂降低血压，能为高心血管风险患者和糖尿病患者降血压。

  公开号：

  CN108329269A

文献信息

• Sulfonamide compounds and medicinal use thereof
  申请人：Fujisawa Pharmaceutical Co., Ltd.

  公开号：US06348474B1

  公开（公告）日：2002-02-19

  A sulfonamide compound of the formula (I): R1—SO2NHCO—A—R2  (I) wherein R1 is alkyl, alkenyl, alkynyl and the like; A is an optionally substituted heteropolycyclic group except benzimidazolyl, indolyl, 4,7-dihydrobenzimidazolyl and 2,3-dihydrobenzoxazinyl; X is alkylene, oxa, oxa(lower)alkylene and the like; and R2 is optionally substituted aryl, substituted biphenylyl and the like, a salt thereof and a pharmaceutical composition comprising the same. The sulfonamide compound is effective for the diseases treatable based on their blood sugar level-depressing activity, cGMP-PDE (especially PDE-V)-inhibiting activity, smooth muscle relaxing activity, bronchodilating activity, vasodilating activity, smooth muscle cell suppressing activity, and antiallergic activity.

  化合物的化学式（I）为磺胺类化合物： R1—SO2NHCO—A—R2  （I） 其中R1为烷基，烯基，炔基等；A为除苯并咪唑基，吲哚基，4,7-二氢苯并咪唑基和2,3-二氢苯并噁嗪基之外的可选择取代的杂多环基团；X为烷基，氧杂环烷基等；R2为可选择取代的芳基，取代的联苯基等，其盐及包含其的药物组合物。该磺胺类化合物对于基于其降低血糖水平活性、cGMP-PDE（特别是PDE-V）抑制活性、平滑肌松弛活性、支气管扩张活性、血管扩张活性、平滑肌细胞抑制活性和抗过敏活性可治疗的疾病有效。
• THIAZOLIDINONE COMPOUNDS AND USE THEREOF
  申请人：National Health Research Institutes

  公开号：US20170253569A1

  公开（公告）日：2017-09-07

  A pharmaceutical composition containing a compound of Formula (I) for treating an opioid receptor-associated condition. Also disclosed is a method for treating an opioid receptor-associated condition using such a compound. Further disclosed are two sets of thiazolidinone compounds of formula (I): (i) compounds each having an enantiomeric excess greater than 90% and (ii) compounds each being substituted with deuterium.

  一种含有化合物（I）的药物组合物，用于治疗与阿片受体相关的疾病。还公开了一种使用这种化合物治疗阿片受体相关疾病的方法。进一步公开了两组式（I）的噻唑烷酮化合物：（i）每种化合物的对映体过量大于90%；（ii）每种化合物被氘取代。
• Synthesis of Symmetric Diester-Functionalised Tröger's Base Analogues
  作者：M. Delower H. Bhuiyan、Kai-Xian Zhu、Paul Jensen、Andrew C. Try

  DOI：10.1002/ejoc.201000086

  日期：2010.8

  The yields of ester-functionalised Troger's base analogues are dramatically improved by incorporating an electron-donating group on the aromatic ring and/or enhancing solubility of the aniline unit. In addition to 2,8-diester compounds, 1,7-, 3,9- and 4,10-diester-functionalised Troger's base analogues have been prepared for the first time.

  通过在芳环上加入给电子基团和/或提高苯胺单元的溶解度，酯官能化的 Troger 碱类似物的产率得到显着提高。除了 2,8-二酯化合物外，1,7-、3,9- 和 4,10-二酯官能化的 Troger 碱类似物也是首次制备。
• Design, synthesis and biological evaluation of novel substituted benzoylguanidine derivatives as potent Na+/H+ exchanger inhibitors
  作者：Wen-Ting Xu、Ning Jin、Jing Xu、Yun-Gen Xu、Qiu-Juan Wang、Qi-Dong You

  DOI：10.1016/j.bmcl.2009.04.079

  日期：2009.6

  A novel series of substituted benzoylguanidine derivatives were designed and synthesized as potent NHE1 inhibitors. Most compounds can significantly inhibit NHE1-mediated platelet swelling in a concentration-dependent manner, among which compound 5f (IC50 = 3.60 nM) and 5l (IC50 = 4.48 nM) are 18 and 14 times respectively more potent than cariporide (IC50 = 65.0 nM). Furthermore, when tested in vivo

  设计并合成了一系列新颖的取代苯甲酰基胍衍生物作为有效的NHE1抑制剂。大多数化合物都可以以浓度依赖性的方式显着抑制NHE1介导的血小板肿胀，其中化合物5f（IC 50  = 3.60 nM）和5l（IC 50  = 4.48 nM）的效力分别比卡立哌利特（IC 50）高18倍和14倍 = 65.0 nM）。此外，当在体内和体外进行测试时，化合物5f对SD大鼠心肌缺血-再灌注损伤的保护作用优于cariporide，是有希望进一步研究的潜在先导化合物。
• Integrin antagonists
  申请人：——

  公开号：US20010044535A1

  公开（公告）日：2001-11-22

  This invention relates to novel heterocycles which are useful as antagonists of the &agr; v &bgr; 3 integrin, the &agr; 2b &bgr; 3 integrin, and related cell surface adhesive protein receptors, to pharmaceutical compositions containing such compounds, processes for preparing such compounds, and to methods of using these compounds, alone or in combination with other therapeutic agents, for the inhibition of cell adhesion, the treatment of angiogenic disorders, inflammation, bone degradation, cancer metastasis, diabetic retinopathy, thrombosis, restenosis, macular degeneration, and other conditions mediated by cell adhesion and/or cell migration and/or angiogenesis.

  这项发明涉及一种新颖的杂环化合物，可用作αvβ3整合素、α2bβ3整合素以及相关细胞表面粘附蛋白受体的拮抗剂，还涉及含有这些化合物的药物组合物、制备这些化合物的方法，以及使用这些化合物单独或与其他治疗剂联合用于抑制细胞粘附、治疗血管生成障碍、炎症、骨降解、癌症转移、糖尿病性视网膜病变、血栓形成、再狭窄、黄斑变性以及其他通过细胞粘附和/或细胞迁移和/或血管生成介导的疾病的方法。