5-(4-甲氧基苯基)-1,3-恶唑-4-羧酸 | 89205-07-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(4-甲氧基苯基)-1,3-恶唑-4-羧酸
• 中文别名: 5-(4-甲氧基苯基)噁唑-4-羧酸
• 英文名称: 5-(4-methoxyphenyl)oxazole-4-carboxylic acid
• 英文别名: 5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid
• CAS: 89205-07-2
• 化学式: C₁₁H₉NO₄
• mdl: MFCD03644147
• 分子量: 219.197
• InChiKey: XVXCIDWYZMBWJU-UHFFFAOYSA-N

物化性质

• 熔点：
  147 °C
• 沸点：
  388.9±32.0 °C(Predicted)
• 密度：
  1.310±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  72.6
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid, 97% Material Safety Data Sheet
Synonym:
CAS:	89205-07-2

Section 1 - Chemical Product MSDS Name: 5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid, 97% Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
89205-07-2	5-(4-Methoxyphenyl)-1,3-oxazole-4-carb	97%	unlisted

+++++
Hazard Symbols: XI

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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.

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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.

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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.
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.

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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.

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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# 89205-07-2: 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.

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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: 154 - 156 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: C11H9NO4
Molecular Weight: 219.2

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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.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 89205-07-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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

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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# 89205-07-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 89205-07-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 89205-07-2 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 5/12/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-(4-甲氧基苯基)-1,3-恶唑-4-羧酸 在 氘 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 反应 24.0h， 以99%的产率得到C₁₁H₈⁽²⁾HNO₄
  参考文献：
  名称：

  Ru纳米催化剂催化的氢同位素交换：含N-杂环的复杂分子的标记和反应机理的见解。

  摘要：

  钌纳米催化可以使用D2或T2气体作为同位素源，对复杂分子中的恶唑，咪唑，三唑和咔唑亚结构提供有效的氘化和tri化作用。根据所考虑的子结构，该方法不仅代表了实践中的重要一步，与现有方法相比，同位素吸收率更高，底物范围更广，溶剂的适用性更高，而且还是使用氢标记重要杂环的独特方法同位素交换。在应用方面，氘原子的高度掺入允许合成用于LC-MS定量的内标。而且，即使在T 2气体低于大气压的情况下，催化剂的功效也允许制备具有高摩尔活性的复杂的放射性标记药物。

  DOI：

  10.1002/chem.201905651
• 作为产物：
  描述：

  ethyl 5-(4-methoxyphenyl)oxazole-4-carboxylate 在 水 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 5-(4-甲氧基苯基)-1,3-恶唑-4-羧酸
  参考文献：
  名称：

  5-Aryl-4-carboxamide-1,3-oxazoles: Potent and selective GSK-3 inhibitors

  摘要：

  5-Aryl-4-carboxamide-1,3-oxazoles are a novel, potent and selective series of GSK-3 inhibitors. The optimization of the series to yield compounds with cell activity and brain permeability is described. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.034

文献信息

• AMINOPYRAZOLE DERIVATIVES
  申请人：Bur Daniel

  公开号：US20110034516A1

  公开（公告）日：2011-02-10

  The invention relates to aminopyrazole derivatives of formula (I), wherein A, E, R 1 and R 2 are as defined in the description, their preparation and their use as pharmaceutically active compounds.

  这项发明涉及公式（I）的氨基吡唑衍生物， 其中A、E、R1和R2如描述中所定义，它们的制备以及它们作为药用活性化合物的用途。
• 3-AZA-BICYCLO[3.1.0]HEXANE DERIVATIVES
  申请人：Aissaoui Hamed

  公开号：US20100016401A1

  公开（公告）日：2010-01-21

  The invention relates to 3-aza-bicyclo[3.1.0]hexane derivatives of formula (I) wherein A, B, n, X, and R 1 are as described in the description, and salts thereof, and their use as orexin receptor antagonists.

  这项发明涉及式(I)的3-aza-双环[3.1.0]己烷衍生物，其中A、B、n、X和R1如描述中所述，以及其盐，以及它们作为促进睡眠的荷尔蒙受体拮抗剂的用途。
• [EN] NOVEL PYRAZOLE AND IMIDAZOLE DERIVATIVES USEFUL AS OREXIN ANTAGONISTS<br/>[FR] NOUVEAUX DÉRIVÉS DE PYRAZOLE ET D'IMIDAZOLE UTILES À TITRE D'ANTAGONISTES D'OREXINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2012110986A1

  公开（公告）日：2012-08-23

  The present invention relates to pyrazole and imidazole derivatives of formula (I) wherein U, V, L, X, Y, R1, (R2)n and (R3)m and ring A are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as orexin receptor antagonists.

  本发明涉及式(I)的吡唑和咪唑衍生物，其中U、V、L、X、Y、R1、(R2)n和(R3)m以及环A如描述中所述，其制备方法，其药学上可接受的盐，以及作为药物的用途，含有一个或多个式(I)化合物的药物组合物，特别是作为促进睡眠的药物受体拮抗剂的用途。
• [EN] COPPER COMPLEXES FOR TREATMENT OF NEURODEGENERATIVE DISORDERS<br/>[FR] COMPLEXES DE CUIVRE DESTINÉS AU TRAITEMENT D'ÉTATS NEURODÉGÉNÉRATIFS
  申请人：ALS THERAPY DEVELOPMENT INST

  公开号：WO2022047014A1

  公开（公告）日：2022-03-03

  The present disclosure relates to copper complexes, pharmaceutical compositions comprising these complexes, chemical processes for preparing these complexes, and their use in the treatment of neurodegenerative disease, e.g., amyotrophic lateral sclerosis (ALS).

  本公开涉及铜配合物、包含这些配合物的药物组合物、制备这些配合物的化学过程，以及它们在治疗神经退行性疾病（例如肌萎缩侧索硬化症）中的应用。
• [EN] AMINOPYRAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS D'AMINOPYRAZOLE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2009077954A1

  公开（公告）日：2009-06-25

  The invention relates to aminopyrazole derivatives of formula (I), (I) wherein A, E, R1 and R2 are as defined in the description, their preparation and their use as pharmaceutically active compounds.

  本发明涉及式(I)的氨基吡唑衍生物，其中A、E、R1和R2如描述中所定义，以及它们的制备和作为药用活性化合物的用途。