2-(苄氧基)-5-甲酰基苯甲酸 | 169209-25-0

• 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: 2-(苄氧基)-5-甲酰基苯甲酸
• 英文名称: TB 17
• 英文别名: 5-formyl-2-[(phenylmethyl)oxy]benzoic acid；2-benzyloxy-5-formylbenzoic acid；2-(Benzyloxy)-5-formylbenzoic acid；5-formyl-2-phenylmethoxybenzoic acid
• CAS: 169209-25-0
• 化学式: C₁₅H₁₂O₄
• mdl: MFCD03160749
• 分子量: 256.258
• InChiKey: FTTVXHXKTPOQDV-UHFFFAOYSA-N

物化性质

• 沸点：
  470.7±35.0 °C(Predicted)
• 密度：
  1.292±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.066
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(Benzyloxy)-5-formylbenzoic 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: 2-(Benzyloxy)-5-formylbenzoic acid
CAS number: 169209-25-0

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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: C15H12O4
Molecular weight: 256.3

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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：

  2-(苄氧基)-5-甲酰基苯甲酸 在 吡啶 、 盐酸 、 盐酸羟胺 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 73.5h， 生成 methyl ({4-[(phenylmethyl)oxy]-3-[(3-pyridinylamino)carbonyl]phenyl}methyl)carbamate
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] COMPOSÉS INÉDITS

  摘要：

  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。

  公开号：

  WO2011038572A1
• 作为产物：
  描述：

  2-(苄氧基)-5-甲酰基苯甲酸苄酯 在 水 、 lithium hydroxide 、 盐酸 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 2-(苄氧基)-5-甲酰基苯甲酸
  参考文献：
  名称：

  [EN] NOVEL COMPOUNDS
  [FR] COMPOSÉS INÉDITS

  摘要：

  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。

  公开号：

  WO2011038572A1

文献信息

• Synthesis of Aromatic Carboxylic Acids by Carbonylation of Aryl Halides in the Presence of Epoxide-Modified Cobalt Carbonyls as Catalysts
  作者：V. P. Boyarskii、T. E. Zhesko、S. A. Lanina

  DOI：10.1007/s11167-005-0619-y

  日期：2005.11

  A new procedure was developed for synthesis of aromatic and heteroaromatic acids and their derivatives (esters, salts) by carbonylation of the corresponding aryl halides. The acids are selectively formed in a high yield under very mild conditions. Highly active catalytic systems, base-containing alcoholic solutions of cobalt carbonyl modified with epoxides, were used to activate aryl halides.

  开发了一种新方法，用于通过相应的芳基卤化物的羰基化合成芳族和杂芳族酸及其衍生物（酯，盐）。在非常温和的条件下可以高产率选择性地形成酸。高活性的催化体系（用环氧化物改性的含羰基钴钴的含碱醇溶液）用于活化芳基卤化物。
• Thiazolidine derivatives and its use as antifungal agent
  申请人：Oxford GlycoSciences (UK) Ltd

  公开号：US20030216453A1

  公开（公告）日：2003-11-20

  Compounds of formula (I) or salts thereof are provided wherein X is O or S, A and B are OR2 or Y—NR3R4 wherein when A is OR2. B is Y—NR3R4 and vice versa, or when one of A or B is OR2. then the other can be CO 2 R7. Y is CH 2 or C═Q. Q is (CH 2 ) m —CH(R1)—(CH 2 ) n , R is OR6 or NHR7. and with the other definitions as set out in claim 1, a process for its preparation and its use in the prophylaxis or treatment of fungal infections. 1

  提供化学式（I）的化合物或其盐，其中X为O或S，A和B为OR2或Y—NR3R4，其中当A为OR2时，B为Y—NR3R4，反之亦然，或者当A或B中的一个为OR2时，另一个可以是CO2R7。Y为CH2或C═Q。Q为（CH2）m—CH（R1）—（CH2）n，R为OR6或NHR7。根据权利要求1中所述的其他定义，提供其制备过程及其在真菌感染的预防或治疗中的用途。
• [EN] THIAZOLIDINE DERIVATIVES AND ITS USE AS ANTIFUNGAL AGENT<br/>[FR] DERIVES DE THIAZOLIDINE ET LEUR UTILISATION COMME AGENTS ANTIFONGIQUES
  申请人：OXFORD GLYCOSCIENCES UK LTD

  公开号：WO2002022612A1

  公开（公告）日：2002-03-21

  Compounds of formula (I) or salts thereof are provided wherein X is O or S, A and B are OR2 or Y-NR3R4 wherein when A is OR2, B is Y-NR3R4 and vice versa, or when one of A or B is OR2, then the other can be CO2R7, Y is CH2 or C=Q, Q is (CH2)m-CH(R1)-(CH2)n, R is OR6 or NHR7, and with the other definitions as set out in claim 1, a process for its preparation and its use in the prophylaxis or treatment of fungal infections.

  提供式(I)的化合物或其盐，其中X为O或S，A和B为OR2或Y-NR3R4，当A为OR2时，B为Y-NR3R4，反之亦然，或当A或B中的一个为OR2时，另一个可以为CO2R7，Y为CH2或C=Q，Q为(CH2)m-CH(R1)-(CH2)n，R为OR6或NHR7，以及其他定义如权利要求1所述，其制备过程以及其在真菌感染的预防或治疗中的用途。
• 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。