3-甲氧基-2-甲基苯甲酸甲酯 | 42981-93-1

• 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-甲氧基-2-甲基苯甲酸甲酯
• 英文名称: 3-methoxy-2-methylbenzoic acid methyl ester
• 英文别名: methyl 3-methoxy-2-methylbenzoate；3-Methoxy-2-methylbenzoesaeure-methylester；methyl 2-methyl-3-methoxybenzoate
• CAS: 42981-93-1
• 化学式: C₁₀H₁₂O₃
• 分子量: 180.203
• InChiKey: VVQORCPXLODREB-UHFFFAOYSA-N

物化性质

• 沸点：
  75 °C(Press: 0.1 Torr)
• 密度：
  1.075±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 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：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P280
• 危险性描述：
  H302,H312,H332
• 储存条件：
  存储条件：室温、密封、干燥

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 3-methoxy-2-methylbenzoate
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 3-methoxy-2-methylbenzoate
CAS number: 42981-93-1

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C10H12O3
Molecular weight: 180.2

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-甲氧基-2-甲基苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 作用下， 以 氯仿 为溶剂， 反应 15.0h， 以97%的产率得到2-溴甲基-3-甲氧基苯甲酸甲酯
  参考文献：
  名称：

  不对称邻苯二甲醛与丙氨酸缩合反应中区域选择性的评估

  摘要：

  合成异吲哚啉酮（一种特权的生物活性杂环核心结构）的一种方法涉及邻苯二甲醛与合适的含氮亲核试剂的缩合反应。在使用在芳环中包含其他取代基的邻苯二甲醛的背景下，重新审视了这一迷人的反应，从而对该反应的区域选择性进行了详细分析。十一个单取代的邻位合成了苯二醛并与丙氨酸反应。跨十一个底物观察到的区域选择性导致设计了在非常高的控制下反应的双取代底物。克级反应，然后酯化，以高收率得到了一种主要的区域异构体。此外，在两种新型单氘代底物反应时观察到的区域选择性导致对机理的了解增加。

  DOI：

  10.1016/j.tet.2017.11.035
• 作为产物：
  描述：

  2-甲基-3-硝基苯甲酸 在 palladium on activated charcoal 盐酸 、 硫酸 、 氢气 、 potassium carbonate 、 sodium nitrite 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 生成 3-甲氧基-2-甲基苯甲酸甲酯
  参考文献：
  名称：

  异硫氰酸盐2,2-二氧化物和1,2-苯并恶臭素2,2-二氧化物回旋酶B抑制剂的合成

  摘要：

  描述了陀螺酶B香豆素抑制剂的异硫氰酸盐2,2-二氧化物和1,2-苯并恶臭素2,2-二氧化物类似物的设计，合成和体外生物学评估。与香豆素衍生物相比，1,2-苯并恶臭素2,2-二氧化物系列化合物在松弛DNA促旋酶的负超螺旋中显示出更高的抑制能力。

  DOI：

  10.1016/s0040-4039(00)00044-7

文献信息

• Verfahren zur Herstellung von 3-Alkoxy-2-methylbenzoesäuren
  申请人：Bayer Chemicals AG

  公开号：EP1371626A3

  公开（公告）日：2004-07-21

  Die Erfindung betrifft ein verbessertes Verfahren zur Herstellung von 3-Alkoxy-2-methylbenzoesäuren durch Erhitzen von substituierten Naphthalinen in Gegenwart von Alkalimetallhydroxiden und anschließender Alkylierung.

  这项发明涉及一种改进的方法，通过在碱金属氢氧化物存在下加热取代萘，然后进行烷基化，制备3-烷氧基-2-甲基苯甲酸。
• Preparation of 3-alkoxy-2-methylbenzoic acids
  申请人：——

  公开号：US20040260119A1

  公开（公告）日：2004-12-23

  The invention relates to an improved process for preparing 3-alkoxy-2-methylbenzoic acids by heating substituted naphthalenes in the presence of alkali metal hydroxides and subsequently alkylating.

  该发明涉及一种改进的工艺，通过在碱金属氢氧化物存在下加热取代萘，然后烷基化，制备3-烷氧基-2-甲基苯甲酸。
• Bioavailable diacylhydrazine ligands for modulating the expression of exogenous genes via an ecdysone receptor complex
  申请人：Hormann Eugene Robert

  公开号：US20060020146A1

  公开（公告）日：2006-01-26

  The present invention relates to non-steroidal ligands for use in nuclear receptor-based inducible gene expression system, and a method to modulate exogenous gene expression in which an ecdysone receptor complex comprising: a DNA binding domain; a ligand binding domain; a transactivation domain; and a ligand is contacted with a DNA construct comprising: the exogenous gene and a response element; wherein the exogenous gene is under the control of the response element and binding of the DNA binding domain to the response element in the presence of the ligand results in activation or suppression of the gene.

  本发明涉及用于核受体基于诱导基因表达系统的非甾体配体，以及一种调节外源基因表达的方法，其中包括一个包含：DNA结合结构域；配体结合结构域；转活化结构域；和配体的ecdysone受体复合物与包含外源基因和响应元件的DNA构建物接触；其中外源基因受响应元件控制，并且在配体存在的情况下DNA结合结构域与响应元件结合导致基因的激活或抑制。
• [EN] GLUCOSE UPTAKE INHIBITORS<br/>[FR] INHIBITEURS DE L'ABSORPTION DU GLUCOSE
  申请人：KADMON CORP LLC

  公开号：WO2020005935A1

  公开（公告）日：2020-01-02

  This invention provides compounds that modulate glucose uptake activity and cellular transport/uptake of glucose, and particularly GLUTS3, but also including but not limited to GLUT1-14 (SLC2A1-SLC2A14). Compounds of the invention are useful for treating diseases, including cancer, autoimmune diseases and inflammation, infectious diseases, and metabolic diseases.

  这项发明提供了一种调节葡萄糖摄取活性和细胞对葡萄糖的运输/摄取的化合物，尤其是GLUTS3，但也包括但不限于GLUT1-14（SLC2A1-SLC2A14）。发明中的化合物可用于治疗包括癌症、自身免疫性疾病和炎症、感染性疾病以及代谢性疾病。
• [EN] BICYCLIC HETEROARYL SUBSTITUTED COMPOUNDS<br/>[FR] COMPOSÉS BICYCLIQUES SUBSTITUÉS PAR HÉTÉROARYLE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018013774A1

  公开（公告）日：2018-01-18

  Disclosed are compounds of Formula (I) to (VIII): (I) (II) (III) (IV) (V) (VI) (VII) (VIII); or a stereoisomer, tautomer, pharmaceutically acceptable salt, solvate or prodrug thereof, wherein R3 is a bicyclic heteroaryl group substituted with zero to 3 R3a; and R1, R2, R3a, R4, and n are defined herein. Also disclosed are methods of using such compounds as PAR4 inhibitors, and pharmaceutical compositions comprising such compounds. These compounds are useful in inhibiting or preventing platelet aggregation, and are useful for the treatment of a thromboembolic disorder or the primary prophylaxis of a thromboembolic disorder.

  公开了公式(I)至(VIII)的化合物：(I) (II) (III) (IV) (V) (VI) (VII) (VIII)；或其立体异构体、互变异构体、药物可接受的盐、溶剂化物或前药，其中R3是与0至3个R3a取代的双环杂芳基团；且R1、R2、R3a、R4和n在此定义。还公开了使用这些化合物作为PAR4抑制剂的方法，以及包含这些化合物的药物组合物。这些化合物用于抑制或预防血小板聚集，用于治疗血栓栓塞障碍或作为血栓栓塞障碍的初级预防。