2-(6-甲氧基-1-苯并呋喃-3-基)乙酸 | 69716-05-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 2-(6-甲氧基-1-苯并呋喃-3-基)乙酸
• 英文名称: 2-(6-methoxybenzofuran-3-yl)ethanoic acid
• 英文别名: 2-(6-methoxybenzofuran-3-yl)acetic acid；2-(6-methoxy-1-benzofuran-3-yl)acetic acid；(6-methoxy-benzofuran-3-yl)acetic acid；(6-methoxy-1-benzofuran-3-yl)acetic acid
• CAS: 69716-05-8
• 化学式: C₁₁H₁₀O₄
• mdl: MFCD02677734
• 分子量: 206.198
• InChiKey: QCXJFLREQGIACT-UHFFFAOYSA-N

物化性质

• 熔点：
  123 °C
• 沸点：
  369.3±27.0 °C(Predicted)
• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.181
• 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：
  2932999099
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H318

SDS

Name:	2-(6-Methoxy-1-benzofuran-3-yl)acetic acid 97% Material Safety Data Sheet
Synonym:
CAS:	69716-05-8

Section 1 - Chemical Product MSDS Name:2-(6-Methoxy-1-benzofuran-3-yl)acetic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
69716-05-8	2-(6-Methoxy-1-benzofuran-3-yl)acetic	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

---

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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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.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 69716-05-8: Personal Protective Equipment Eyes: Not available.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 124 - 127 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: C11H10O4
Molecular Weight: 206.2

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 69716-05-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(6-Methoxy-1-benzofuran-3-yl)acetic acid - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

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

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 69716-05-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 69716-05-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 69716-05-8 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：

  2-(6-甲氧基-1-苯并呋喃-3-基)乙酸 在 硫酸 、 hydrazine hydrate 作用下， 以 乙醇 为溶剂， 反应 10.0h， 以81%的产率得到(6-methoxy-benzofuran-3-yl)acetic acid hydrazide
  参考文献：
  名称：

  用溶剂致变色和计算方法合成、表征和光物理研究新型苯并呋喃-3-乙酸酰肼衍生物

  摘要：

  摘要 本研究合成了两种新型苯并呋喃-3-乙酸酰肼衍生物，即(6-甲基-苯并呋喃-3-基)-乙酸酰肼[6MLBH]和(6-甲氧基-苯并呋喃-3-基) -乙酸酰肼 [6MOBH] 已被报道。探针通过IR、1H-NMR、13C-NMR和质谱方法表征。确定了不同极性的不同溶剂的新型衍生物 6MLBH 和 6MOBH 的吸收和荧光最大值，并研究了溶剂致变色行为和偶极矩。斯托克位移随着两个探针分子的溶剂极性增加而呈现红移，表明 π→π* 跃迁。两种气相分子的基态偶极矩 (μg) 是通过使用 Gaussian 09 W 软件从 ab initio 计算估计出来的，也从溶剂致变色方法中估计出来的，并比较了结果。此外，还利用可极化连续介质模型（IEF-PCM）的积分方程形式从理论上估计了探针分子在不同溶剂中的基态偶极矩。通过使用 Lippert's、Bakhshiev's、Kawski-Chamma-Viallet's

  DOI：

  10.1016/j.molstruc.2019.03.063
• 作为产物：
  描述：

  4-溴甲基-7-甲氧基香豆素 在 sodium hydroxide 作用下， 生成 2-(6-甲氧基-1-苯并呋喃-3-基)乙酸
  参考文献：
  名称：

  苯并呋喃-恶二唑结合物的合成及潜在抗结核药物的初步评价

  摘要：

  在本研究中，设计、合成了一系列苯并呋喃-恶二唑缀合物7(ao)，并通过IR、1H NMR、13C NMR和质谱数据进行表征。所有化合物均针对草分枝杆菌和结核分枝杆菌 H37RV 的初步抗结核活性进行了筛选。在所有目标化合物中，苯并呋喃6位上具有氯（7k，MIC 1.56 μg/mL）和溴（7m，MIC 1.56 μg/mL）的化合物对草分枝杆菌表现出最高的活性。而苯并呋喃上第 5 位（7l，MIC 3.125 μg/mL）或第 6 位（7m MIC 3.125 μg/mL）上的溴对结核分枝杆菌 (H37 RV) 表现出最高活性。

  DOI：

  10.14233/ajchem.2019.21831

文献信息

• [EN] COMPOUNDS AND COMPOSITIONS AS MODULATORS OF GPR119 ACTIVITY<br/>[FR] COMPOSÉS ET COMPOSITIONS EN TANT QUE MODULATEURS DE L'ACTIVITÉ DE GPR119
  申请人：IRM LLC

  公开号：WO2009038974A1

  公开（公告）日：2009-03-26

  The invention provides compounds, pharmaceutical compositions comprising such compounds and methods of using such compounds to treat or prevent diseases or disorders associated with the activity of GPR119.

  这项发明提供了化合物，包括这些化合物的药物组合物以及使用这些化合物治疗或预防与GPR119活性相关的疾病或紊乱的方法。
• Isoindole-imide compounds and compositions comprising and methods of using the same
  申请人：Muller W. George

  公开号：US20070049618A1

  公开（公告）日：2007-03-01

  This invention relates to isoindole-imide compounds, and pharmaceutically acceptable salts, solvates, stereoisomers, and prodrugs thereof. Methods of use, and pharmaceutical compositions of these compounds are disclosed.

  这项发明涉及异吲哚-亚胺化合物，以及它们的药物可接受的盐、溶剂化物、对映异构体和前药。这些化合物的使用方法和药物组合物已经公开。
• A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases
  作者：Stefan G. Kathman、Ziyang Xu、Alexander V. Statsyuk

  DOI：10.1021/jm500345q

  日期：2014.6.12

  reported which irreversibly tethers drug-like fragments to catalytic cysteines. We attached an electrophile to 100 fragments without significant alterations in the reactivity of the electrophile. A mass spectrometry assay discovered three nonpeptidic inhibitors of the cysteine protease papain. The identified compounds display the characteristics of irreversible inhibitors. The irreversible tethering system

  报道了一种新的基于片段的药物发现方法，该方法不可逆地将类药物片段束缚在催化半胱氨酸上。我们将亲电试剂连接到 100 个片段上，而亲电试剂的反应性没有显着改变。质谱分析发现了半胱氨酸蛋白酶木瓜蛋白酶的三种非肽抑制剂。鉴定出的化合物显示出不可逆抑制剂的特征。不可逆的束缚系统也显示出特异性：三种鉴定出的木瓜蛋白酶抑制剂不与 UbcH7、USP08 或带有 GST 标签的人类鼻病毒 3C 蛋白酶共价反应。
• Anti-tumor compounds
  申请人：Hsieh Hsing-Pang

  公开号：US20060148801A1

  公开（公告）日：2006-07-06

  Compounds of the following formula: wherein A, D, Q, T, U, V, W, X, Y, Z, R 1 , and ---- are as defined herein. This invention also relates to a method of inhibiting tubulin polymerization, or treating cancer or an angiogenesis-related disorder with one of these compounds.

  以下化合物的结构如下： 其中A、D、Q、T、U、V、W、X、Y、Z、R1和----在此处定义。本发明还涉及一种通过其中一种化合物抑制微管聚合，或治疗癌症或血管生成相关疾病的方法。
• Amido macrolides
  申请人：Kosan Biosciences, Inc.

  公开号：US20030199458A1

  公开（公告）日：2003-10-23

  Various macrolide compounds such as those having the following formulas are provided where the variables have the values provided herein. 1

  各种大环内酯化合物，例如具有以下化学式的化合物，其中变量具有此处提供的值。