5-(3-甲氧基苯基)-2-糠酸 | 54022-96-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 中文名称: 5-(3-甲氧基苯基)-2-糠酸
• 中文别名: 5-(3-甲氧基苯)-2-糠酸
• 英文名称: 5-(3-methoxy)furan-2-carboxylic acid
• 英文别名: 5-(3-methoxy-phenyl)-furan-2-carboxylic acid；5-(3-Methoxyphenyl)-2-furancarbonsaeure；5-(3-Methoxyphenyl)-2-carboxy-furan；5-(3-Methoxyphenyl)-2-furoic acid；5-(3-methoxyphenyl)furan-2-carboxylic acid
• CAS: 54022-96-7
• 化学式: C₁₂H₁₀O₄
• mdl: MFCD05022489
• 分子量: 218.209
• InChiKey: RIIFZAPFLSKUTL-UHFFFAOYSA-N

物化性质

• 熔点：
  169 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2932190090

SDS

Name:	5-(3-Methoxyphenyl)-2-furoic acid Material Safety Data Sheet
Synonym:	None Known
CAS:	54022-96-7

Section 1 - Chemical Product MSDS Name:5-(3-Methoxyphenyl)-2-furoic acid Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
54022-96-7	2-Aminoacetophenone Hydrochloride	97+%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 54022-96-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: Off white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 168 - 170 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H10O4
Molecular Weight: 218.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Amines, strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 54022-96-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Aminoacetophenone Hydrochloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 54022-96-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54022-96-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54022-96-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-(3-甲氧基苯基)-2-糠酸 在 氯化亚砜 、 三乙胺 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成
  参考文献：
  名称：

  5-芳基-呋喃-2-羧酰胺衍生物的合成和合成孔径雷达作为有效的尿紧张素-II受体拮抗剂。

  摘要：

  一系列4-（3-氯-4-（哌啶丁-4-基氧基）苄基）哌嗪-1的5-芳基呋喃-2-羧酰胺衍生物1的合成和生物学评价，作为潜在的尿紧张素II受体拮抗剂。描述了基团。对具有C-5芳基且具有多个芳环取代基的呋喃-2-甲酰胺进行系统SAR研究的结果导致鉴定3,4-二氟苯基类似物1y为高效UT拮抗剂，IC50值为6 nM。另外，发现该物质表现出高的代谢稳定性，低的hERG抑制和细胞毒性，并具有可接受的PK曲线。

  DOI：

  10.1016/j.bmcl.2018.12.058
• 作为产物：
  描述：

  5-溴-2-糠酸甲酯 在 四(三苯基膦)钯 、 sodium carbonate 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 5.5h， 生成 5-(3-甲氧基苯基)-2-糠酸
  参考文献：
  名称：

  5-芳基-呋喃-2-羧酰胺衍生物的合成和合成孔径雷达作为有效的尿紧张素-II受体拮抗剂。

  摘要：

  一系列4-（3-氯-4-（哌啶丁-4-基氧基）苄基）哌嗪-1的5-芳基呋喃-2-羧酰胺衍生物1的合成和生物学评价，作为潜在的尿紧张素II受体拮抗剂。描述了基团。对具有C-5芳基且具有多个芳环取代基的呋喃-2-甲酰胺进行系统SAR研究的结果导致鉴定3,4-二氟苯基类似物1y为高效UT拮抗剂，IC50值为6 nM。另外，发现该物质表现出高的代谢稳定性，低的hERG抑制和细胞毒性，并具有可接受的PK曲线。

  DOI：

  10.1016/j.bmcl.2018.12.058

文献信息

• Cyclic derivatives as modulators of chemokine receptor activity
  申请人：Carter H. Percy

  公开号：US20050054627A1

  公开（公告）日：2005-03-10

  The present application describes modulators of MCP-1 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the treatment of rheumatoid arthritis, multiple sclerosis, atherosclerosis and asthma.

  当前申请描述了MCP-1的调节剂，其化学公式为(I):或其药用可接受的盐形式，用于治疗类风湿性关节炎、多发性硬化症、动脉粥样硬化和哮喘。
• Substituted cycloalkylamine derivatives as modulators of chemokine receptor activity
  申请人：Carter H. Percy

  公开号：US20050054626A1

  公开（公告）日：2005-03-10

  The present application describes modulators of MCP-1 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the prevention of asthma, multiple sclerosis, artherosclerosis, and rheumatoid arthritis.

  本申请描述了MCP-1的调节剂，化学式为(I)：或其药用可接受的盐形式，用于预防哮喘、多发性硬化症、动脉粥样硬化和类风湿性关节炎。
• Phenylfurans IV: Spasmolytic 3-diethylamino-2,2-(dimethyl)propyl esters of 5-substituted Phenyl-2-furancarboxylic Acids
  作者：Homer A. Burch、Ronald E. White、George C. Wright、Marvin M. Goldenberg

  DOI：10.1002/jps.2600690135

  日期：1980.1

  A series of 3-diethylamino-2,2-(dimethyl)propyl 5-substituted phenyl-2-furancarboxylates was prepared and found to be pharmacologically active in vitro as GI tract nonanticholinergic smooth muscle spasmolytic agents. One of the more active compounds in the series contained the 5-(4-nitrophenyl) group.

  制备了一系列3-二乙基氨基-2,2-（二甲基）丙基5-取代的苯基-2-呋喃甲酸酯，发现它们在体外具有作为胃肠道非抗胆碱能平滑肌解痉剂的药理活性。该系列中活性更高的化合物之一包含5-（4-硝基苯基）基团。
• CYCLIC DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY
  申请人：Carter Percy H.

  公开号：US20090124668A1

  公开（公告）日：2009-05-14

  The present application describes modulators of MCP-1 of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the treatment of rheumatoid arthritis, multiple sclerosis, atherosclerosis and asthma.

  本申请描述了 MCP-1 的调节剂，其化学式为 (I) 或其药学上可接受的盐形式，适用于治疗类风湿性关节炎、多发性硬化症、动脉粥样硬化和哮喘。
• Discovery of new C3aR ligands. Part 1: Arginine derivatives
  作者：Frédéric Denonne、Sophie Binet、Maggi Burton、Philippe Collart、Alan Dipesa、Tanmoy Ganguly、Alexander Giannaras、Seema Kumar、Timothy Lewis、Florence Maounis、Jean-Marie Nicolas、Tamsin Mansley、Patrick Pasau、Dorin Preda、Karin Stebbins、Alexander Volosov、Dong Zou

  DOI：10.1016/j.bmcl.2007.04.022

  日期：2007.6

  The synthesis and in vitro binding of several new arginine-containing C3aR ligands are reported. DMPK properties and functional activities of selected compounds have been evaluated. One compound is shown to be active in an in vivo model of airway inflammation after aerosol administration. (c) 2007 Elsevier Ltd. All rights reserved.