4-羟基-3-(甲氧基羰基)苯甲酸 | 41684-11-1

• 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: 4-羟基-3-(甲氧基羰基)苯甲酸
• 英文名称: acido 4-idrossi-3-carbometossi benzoico
• 英文别名: 4-hydroxy-3-(methoxycarbonyl)benzoic acid；3-Carbomethoxy-4-hydroxybenzoesaeure；4-hydroxy-isophthalic acid-3-methyl ester；4-Hydroxy-isophthalsaeure-3-methylester；4-hydroxy-3-[(methyloxy)carbonyl]benzoic acid；4-hydroxy-3-methoxycarbonylbenzoic acid
• CAS: 41684-11-1
• 化学式: C₉H₈O₅
• mdl: MFCD11869747
• 分子量: 196.16
• InChiKey: JDUYMWSYTIJMJO-UHFFFAOYSA-N

物化性质

• 熔点：
  253-254 °C
• 沸点：
  365.3±32.0 °C(Predicted)
• 密度：
  1.418±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  83.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Hydroxy-3-(methoxycarbonyl)benzoic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Hydroxy-3-(methoxycarbonyl)benzoic acid
CAS number: 41684-11-1

---

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, refrigerated.
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: C9H8O5
Molecular weight: 196.2

---

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：

  4-羟基-3-(甲氧基羰基)苯甲酸 在 氯化亚砜 、 氨 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 2.0h， 生成 5-Carbamoyl-2-methoxy-benzoyl chloride
  参考文献：
  名称：

  Bousquet, E.; Cecchetti, V.; Regis, M. de, Farmaco, Edizione Scientifica, 1984, vol. 39, # 1, p. 1 - 15

  摘要：

  DOI：
• 作为产物：
  描述：

  4-羟基间苯二甲酸 在 盐酸 、 sodium carbonate 作用下， 生成 4-羟基-3-(甲氧基羰基)苯甲酸
  参考文献：
  名称：

  Dansi et al., Bollettino Chimico Farmaceutico, 1957, vol. 96, p. 388,390

  摘要：

  DOI：

文献信息

• [EN] NOVEL COMPOUNDS<br/>[FR] COMPOSÉS INÉDITS
  申请人：GLAXO GROUP LTD

  公开号：WO2011038572A1

  公开（公告）日：2011-04-07

  The present invention discloses novel compounds inhibiting LRRK2 kinase activity, the preparation processes thereof, the compositions containing them, as well as the use in treating diseases characterized by LRRK2 kinase activity, particularly Parkinson's disease and Alzheimer's disease.

  本发明公开了抑制LRRK2激酶活性的新化合物，其制备过程，含有它们的组合物，以及在治疗以LRRK2激酶活性为特征的疾病中的应用，特别是帕金森病和阿尔茨海默病。
• Photoinduced reactions—XXXV
  作者：K. Omura、T. Matsuura

  DOI：10.1016/0040-4020(70)85026-8

  日期：——

  compounds as the main product. Relative reactivity of representative substituted phenols and the effect of the phenols on the decomposition rate of hydrogen peroxide were examined by a competition reaction with p-cresol. The apparent reactivity of phenols was found to decrease in the following order; p-Ph >p-Ac, p-Me, p-Cl > p-COOH, o-NO2, p-CN, p-t-Bu > m-COOH, p-NO2 > 2,4-(COOMe)2 > 2,4(NO2)2. The

  通过过氧化氢的光分解，发现乙腈是制备各种苯酚的规模水垢羟化反应的最佳有机溶剂。用2537Å的光照射系统，形成了邻位和对位二羟基化合物的主要产物。通过与对甲酚的竞争反应研究了代表性取代酚的相对反应性和酚对过氧化氢分解速率的影响。发现苯酚的表观反应性按以下顺序降低。p -Ph> p -Ac，p -Me，p -Cl> p -COOH，o -NO2，p -CN，p -吨-Bu>米-COOH，p -NO 2 > 2,4-（COOMe）2 > -2,4（NO 2）2。对过氧化氢的分解速度的影响倾向于以相同的顺序降低，但是没有发现明显的关系。讨论了将OH自由基加到苯酚中的机理。
• NOVEL COMPOUNDS
  申请人：Nichols Paula Louise

  公开号：US20120184553A1

  公开（公告）日：2012-07-19

  The present invention relates to novel compounds that inhibit LRRK2 kinase activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases characterised by LRRK2 kinase activity, particularly Parkinson's disease and Alzheimer's disease.

  本发明涉及一种新型化合物，其抑制LRRK2激酶活性，包括其制备过程，含有它们的组合物以及它们在治疗LRRK2激酶活性疾病，特别是帕金森病和阿尔茨海默病中的应用。
• Compounds
  申请人：Nichols Paula Louise

  公开号：US08778939B2

  公开（公告）日：2014-07-15

  The present invention relates to novel compounds that inhibit LRRK2 kinase activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases characterized by LRRK2 kinase activity, particularly Parkinson's disease and Alzheimer's disease.

  本发明涉及一种新型化合物，其抑制LRRK2激酶活性，制备方法，包含它们的组合物以及它们在治疗LRRK2激酶活性疾病，特别是帕金森病和阿尔茨海默病中的应用。
• Design, parallel synthesis, and crystal structures of biphenyl antithrombotics as selective inhibitors of tissue factor FVIIa complex. Part 1: Exploration of S2 pocket pharmacophores
  作者：Pravin L. Kotian、Raman Krishnan、Scott Rowland、Yahya El-Kattan、Surendra K. Saini、Ramanda Upshaw、Shanta Bantia、Shane Arnold、Y. Sudhakar Babu、Pooran Chand

  DOI：10.1016/j.bmc.2009.04.013

  日期：2009.6

  Factor VIIa (FVIIa), a serine protease enzyme, coupled with tissue factor (TF) plays an important role in a number of thrombosis-related disorders. Inhibition of TF.FVIIa occurs early in the coagulation cascade and might provide some safety advantages over other related enzymes. We report here a novel series of substituted biphenyl derivatives that are highly potent and selective TF.FVIIa inhibitors. Parallel synthesis coupled with structure-based drug design allowed us to explore the S2 pocket of the enzyme active site. A number of compounds with IC50 value of <10 nM were synthesized. The X-ray crystal structures of some of these compounds complexed with TF.FVIIa were determined and results were applied to design the next round of inhibitors. All the potent inhibitors were tested for inhibition against a panel of related enzymes and selectivity of 17,600 over thrombin, 450 over trypsin, 685 over FXa, and 76 over plasmin was achieved. Two groups, vinyl 36b and 2-furan 36ab, were identified as the optimum binding substituents on the phenyl ring in the S2 pocket. Compounds with these two substituents are the most potent compounds in this series with good selectivity over related serine proteases. These compounds will be further explored for structure-activity relationship. (C) 2009 Elsevier Ltd. All rights reserved.