4-乙氧基-3-甲氧基苯甲酸 | 3535-30-6

• 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: 4-乙氧基-3-甲氧基苯甲酸
• 中文别名: 乙氧苯草胺代谢物
• 英文名称: 4-ethoxy-3-methoxybenzoic acid
• 英文别名: 4-Aethoxy-3-methoxy-benzoesaeure；4-Ethoxy-3-methoxybenzoesaeure；3-methoxy-4-ethoxybenzoic acid
• CAS: 3535-30-6
• 化学式: C₁₀H₁₂O₄
• mdl: MFCD00127725
• 分子量: 196.203
• InChiKey: LBYKODYNFRCBIR-UHFFFAOYSA-N

物化性质

• 熔点：
  195-196 °C
• 沸点：
  316.4±22.0 °C(Predicted)
• 密度：
  1.178±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 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：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Ethoxy-3-methoxybenzoic acid
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: 4-Ethoxy-3-methoxybenzoic acid
CAS number: 3535-30-6

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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: C10H12O4
Molecular weight: 196.2

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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.

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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：

  4-乙氧基-3-甲氧基苯甲酸 生成 3-甲氧基-4-乙氧基苄胺
  参考文献：
  名称：

  Anthranilic acid derivatives as inhibitors of the cGMP-phosphodiesterase

  摘要：

  式(I)的化合物 其中R1为氢；R2为硝基、氰基或卤素(较低)烷基；R3为苯基，其上取代一个或多个卤素、氰基和较低烷氧基的取代基；A为较低烷基烯基；R4为一个基团CR6R7R8，其中R6和R7与它们连接的碳原子一起形成一个环烷基，可选择地取代羟基、较低烷氧基或较低烷酰氨基；而R8为氢；其前药和盐。

  公开号：

  US06384080B1
• 作为产物：
  描述：

  香草酸甲酯 在 potassium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 4-乙氧基-3-甲氧基苯甲酸
  参考文献：
  名称：

  VU6010608，来自一系列N-（2-（1 H -1,2,4-三唑-1-基）-5-（三氟甲氧基）苯基）苯甲酰胺的新型mGlu 7 NAM

  摘要：

  在这里，我们报告一系列基于N-（2-（1 H -1,2,4-三唑-1-基）-5-（三氟甲氧基）苯基）苯甲酰胺核心的mGlu 7 NAM中的结构活性关系具有出色的CNS渗透性（K p 1.9-5.8和K p，uu 0.4-1.4）。该系列中的类似物显示出陡峭的SAR。其中，VU6010608（11a）在阻断电生理研究中的高频刺激的长期增强作用方面表现出强大的功效。

  DOI：

  10.1021/acsmedchemlett.7b00429

文献信息

• [EN] ANTIVIRAL COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX
  申请人：ALIOS BIOPHARMA INC

  公开号：WO2015026792A1

  公开（公告）日：2015-02-26

  Disclosed herein are new antiviral compounds, together with pharmaceutical compositions that include one or more antiviral compounds, and methods of synthesizing the same. Also disclosed herein are methods of ameliorating and/or treating a paramyxovirus viral infection with one or more small molecule compounds. Examples of paramyxovirus infection include an infection caused by human respiratory syncytial virus (RSV).

  本文披露了新的抗病毒化合物，以及包括一种或多种抗病毒化合物的药物组合物，以及合成这些化合物的方法。本文还披露了使用一种或多种小分子化合物改善和/或治疗副粘病毒病毒感染的方法。副粘病毒感染的例子包括由人类呼吸道合胞病毒（RSV）引起的感染。
• [EN] S1P RECEPTORS MODULATORS<br/>[FR] MODULATEURS DES RÉCEPTEURS S1P
  申请人：AKAAL PHARMA PTY LTD

  公开号：WO2010042998A1

  公开（公告）日：2010-04-22

  The invention relates to novel compounds that have S1P receptor modulating activity and, preferably, apoptotic activity and/or anti proliferative activity against cancer cells and other cell types. Further, the invention relates to a pharmaceutical comprising at least one compound of the invention for the treatment of diseases and/or conditions caused by or associated with inappropriate S1P receptor modulating activity or expression, for example, cancer. A further aspect of the invention relates to the use of a pharmaceutical comprising at least one compound of the invention for the manufacture of a medicament for the treatment of diseases and/or conditions caused by or associated with inappropriate S1P receptor modulating activity or expression such as cancer.

  该发明涉及具有S1P受体调节活性的新化合物，最好具有对癌细胞和其他细胞类型具有凋亡活性和/或抗增殖活性。此外，该发明涉及包含该发明中至少一种化合物的药物，用于治疗由不当的S1P受体调节活性或表达引起或相关的疾病和/或病况，例如癌症。该发明的另一个方面涉及使用包含该发明中至少一种化合物的药物制备药物，用于治疗由不当的S1P受体调节活性或表达引起或相关的疾病和/或病况，如癌症。
• Selective photocatalytic C–C bond cleavage under ambient conditions with earth abundant vanadium complexes
  作者：Sarifuddin Gazi、Wilson Kwok Hung Ng、Rakesh Ganguly、Adhitya Mangala Putra Moeljadi、Hajime Hirao、Han Sen Soo

  DOI：10.1039/c5sc02923f

  日期：——

  Chemoselective aliphatic carbon–carbon bond activation photocatalyzed by vanadium oxo complexes under ambient conditions and visible light.

  在环境条件下和可见光下，钒氧配合物光催化的化学选择性脂肪族碳-碳键活化。
• [EN] SELECTIVE CARBON-CARBON BOND CLEAVAGE BY EARTH ABUNDANT VANADIUM COMPOUNDS UNDER VISIBLE LIGHT PHOTOCATALYSIS<br/>[FR] CLIVAGE SÉLECTIF DES LIAISONS CARBONE-CARBONE PAR DES COMPOSÉS DE VANADIUM ABONDANTS SUR TERRE SOUS L'EFFET D'UNE PHOTOCATALYSE ACTIVÉE PAR UNE LUMIÈRE VISIBLE
  申请人：UNIV NANYANG TECH

  公开号：WO2016126207A1

  公开（公告）日：2016-08-11

  Provided herein a vanadium(V) complex of formula I, where R1 to R8 are as defined herein. Also provided herein are reactions making use of the vanadium(V) complex of formula I, such as selective sp3-sp3 carbon-carbon bond cleavage under visible light photocatalysis and photodegradation of lignin.

  本文提供了一种符号为I的钒(V)配合物，其中R1至R8如本文所定义。本文还提供了利用符号为I的钒(V)配合物进行的反应，例如在可见光光催化下选择性sp3-sp3碳-碳键裂解和木质素的光降解。
• C–H-Activation approach towards the core structure of the alkaloid γ-lycorane
  作者：Vivek Kumar Mishra、Ponneri C. Ravikumar、Martin E. Maier

  DOI：10.1016/j.tet.2016.08.061

  日期：2016.10

  With a view towards the synthesis of lycorane-like structures several N-(pivaloyloxy)benzamides were reacted with cyclohexa-1,3-diene in presence of a rhodium(III) catalyst which resulted via C–H activation in the corresponding tetrahydrophenanthridinones 12a–d and 19. Subsequently, various strategies were explored to convert these tricyclic phenanthridinones to the tetracyclic core structure of the

  朝向的合成的图lycorane状结构几个ñ - （新戊酰氧基）苯甲酰胺，用环己-1,3-二烯，其中通过导致在相应的tetrahydrophenanthridinones C-H活化铑（III）催化剂的存在下反应12A - d和19。随后，探索了各种策略来将这些三环菲啶酮转化为三环二十烷的四环核心结构。虽然基于自由基的方法并不成功，但我们能够通过镍催化的反应形成D环（吡咯烷环），从而得到生物碱衍生物39和40。