((2,3-二氢-1H-茚-5-基)氧基)乙酸 | 1878-58-6

• 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: ((2,3-二氢-1H-茚-5-基)氧基)乙酸
• 中文别名: 2-二氢茚-5-氧基乙酸；5-二氢茚氧基乙酸；2-(5-二氢茚氧基)乙酸；乙酸,((2,3-二氢-1H-茚-5-基)氧基)-(9CI)；(2,3-二氢-1H-茚-5-氧基)乙酸；(二氢茚-5-氧基)-乙酸；2-(2,3-二氢-1H-茚-5-氧基)乙酸
• 英文名称: (indanyl-5-oxy)acetic acid
• 英文别名: indan-5-yloxy-acetic acid；Indan-5-yloxy-essigsaeure；O-(Indanyl-(5))-glykolsaeure；indan-5-yloxyacetic acid；-essigsaeure；O-Indanyl-(5)-glykolsaeure；(Indan-5-yloxy)-acetic acid；2-(2,3-dihydro-1H-inden-5-yloxy)acetic acid
• CAS: 1878-58-6
• 化学式: C₁₁H₁₂O₃
• mdl: MFCD01672404
• 分子量: 192.214
• InChiKey: VJJPTBBOPNGSRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (Indan-5-yloxy)-acetic 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: (Indan-5-yloxy)-acetic acid
CAS number: 1878-58-6

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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.
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: C11H12O3
Molecular weight: 192.2

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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：

  ((2,3-二氢-1H-茚-5-基)氧基)乙酸 在 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-(2,3-dihydro-1H-inden-5-yloxy)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
  参考文献：
  名称：

  发现和开发新型苯氧乙酰基酰胺，作为用作冷却剂的高效TRPM8激动剂。

  摘要：

  本文介绍了一系列新型的苯氧基乙酰酰胺作为人类TRPM8受体激动剂的活性趋势。该系列涵盖了从微摩尔到皮摩尔水平的体外活性值。这些分子的感官评估突显了它们作为口腔用清凉剂的重要性。对N-（1H-吡唑-3-基）-N-（噻吩-2-基甲基）-2-（对甲苯氧基）乙酰胺进行全面评估的积极结果导致批准了公认的安全（GRAS）调味品和提取物制造商协会（FEMA）的状态为FEMA 4809。

  DOI：

  10.1016/j.bmcl.2017.04.003
• 作为产物：
  描述：

  ethyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate 在 sodium hydroxide 作用下， 生成 ((2,3-二氢-1H-茚-5-基)氧基)乙酸
  参考文献：
  名称：

  茚满醇V.

  摘要：

  茚满氧乙酸衍生物（I）产生具有肾上腺素阻断和增强作用，镇定活性和抗炎活性的化合物。特别令人感兴趣的是α-（茚满-4-氧基）丁酸的降胆固醇作用。

  DOI：

  10.1002/jps.2600510620

文献信息

• Design, synthesis, and testing of potential antisickling agents. 4. Structure-activity relationships of benzyloxy and phenoxy acids
  作者：D. J. Abraham、P. E. Kennedy、A. S. Mehanna、D. C. Patwa、F. L. Williams

  DOI：10.1021/jm00374a006

  日期：1984.8

  small molecules, benzyloxy and phenoxy acids, as potent inhibitors of hemoglobin S (HbS) gelation. Structural modifications with a large number of each class confirm our earlier work that the highest activity is observed with compounds that contain dihalogenated aromatic rings with attached polar side chains. We have also found a halogenated aromatic malonic acid derivative to be quite active. Compounds

  在本文中，我们进一步确立了两类小分子，即苄氧基和苯氧基酸的活性，它们是血红蛋白S（HbS）凝胶化的有效抑制剂。每个类别都有大量结构修饰，这证实了我们较早的工作，即发现含有带有连接的极性侧链的二卤代芳环的化合物具有最高的活性。我们还发现卤代芳族丙二酸衍生物非常活泼。将本文报道的化合物与我们实验室研究的其他抗胶凝剂进行了比较。关于四种衍生物的抗胶凝活性和结合位点及其对血红蛋白（Hb）功能的变构机制的影响进行了评论。
• Novel compounds, isomer thereof, or pharmaceutically acceptable salts thereof as vanilloid receptor antagonist; and pharmaceutical compositions containing the same
  申请人：Amorepacific Corporation

  公开号：EP1857440A1

  公开（公告）日：2007-11-21

  This present invention relates to novel compounds, isomer thereof or pharmaceutically acceptable salts thereof as vanilloid receptor (Vanilloid Receptor 1; VR1; TRPV1) antagonist; and a pharmaceutical composition containing the same. The present invention provides a pharmaceutical composition for preventing or treating a disease such as pain, migraine, arthralgia, neuralgia, neuropathies, nerve injury, skin disorder, urinary bladder hypersensitiveness, irritable bowel syndrome, fecal urgency, a respiratory disorder, irritation of skin, eye or mucous membrane, stomach-duodenal ulcer, inflammatory diseases, ear disease, and heart disease.

  本发明涉及作为类香草素受体（Vanilloid Receptor 1; VR1; TRPV1）拮抗剂的新型化合物、其异构体或其药学上可接受的盐；以及含有这些化合物的药物组合物。 本发明提供了一种药物组合物，用于预防或治疗疼痛、偏头痛、关节痛、神经痛、神经病变、神经损伤、皮肤病、膀胱过敏、肠易激综合征、便急、呼吸系统疾病、皮肤、眼睛或粘膜刺激、胃十二指肠溃疡、炎症性疾病、耳病和心脏病等疾病。
• Identification of non-peptidic cysteine reactive fragments as inhibitors of cysteine protease rhodesain
  作者：Danielle McShan、Stefan Kathman、Brittiney Lowe、Ziyang Xu、Jennifer Zhan、Alexander Statsyuk、Ifedayo Victor Ogungbe

  DOI：10.1016/j.bmcl.2015.08.074

  日期：2015.10

  Rhodesain, the major cathepsin L-like cysteine protease in the protozoan Trypanosoma brucei rhodesiense, the causative agent of African sleeping sickness, is a well-validated drug target. In this work, we used a fragment-based approach to identify inhibitors of this cysteine protease, and identified inhibitors of T. brucei. To discover inhibitors active against rhodesain and T. brucei, we screened a library of covalent fragments against rhodesain and conducted preliminary SAR studies. We envision that in vitro enzymatic assays will further expand the use of the covalent tethering method, a simple fragment-based drug discovery technique to discover covalent drug leads. (C) 2015 Elsevier Ltd. All rights reserved.
• WO2007/120012
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] COMPOUNDS USEFUL AS MODULATORS OF TRPM8<br/>[FR] COMPOSÉS UTILES EN TANT QUE MODULATEURS DE TRPM8
  申请人：SENOMYX INC

  公开号：WO2012061698A9

  公开（公告）日：2013-01-10