5-苯基噁唑-4-甲酸 | 99924-18-2

• 物质功能分类: 有机原料 - 杂环化合物
• 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-苯基噁唑-4-甲酸
• 中文别名: 5-苯基-1,3-恶唑-4-甲酸；5-苯基-1,3-恶唑-4-羧酸
• 英文名称: 5-phenyl-1,3-oxazole-4-carboxylic acid
• 英文别名: 5-phenyloxazole-4-carboxylic acid；5-phenyl-oxazole-4-carboxylic acid；5-phenyl-4-oxazolecarboxylic acid
• CAS: 99924-18-2
• 化学式: C₁₀H₇NO₃
• mdl: MFCD00105447
• 分子量: 189.17
• InChiKey: RUKDIKJSGDVSIF-UHFFFAOYSA-N

物化性质

• 熔点：
  181 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

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

SDS

Name:	5-Phenyl-1 3-oxazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	99924-18-2

Section 1 - Chemical Product MSDS Name:5-Phenyl-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#
99924-18-2	5-Phenyl-1,3-oxazole-4-carboxylic acid	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.

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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# 99924-18-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 163 - 166 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: C10H7NO3
Molecular Weight: 189

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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, reducing 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# 99924-18-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Phenyl-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# 99924-18-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 99924-18-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 99924-18-2 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-苯基噁唑-4-甲酸 在 正丁基锂 、 氯化亚砜 、 碘 、 三乙胺 、 碘甲烷 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 40.0h， 生成 5-Phenyl-2-[phenyl(trimethylsilyloxy)methyl]-1,3-oxazole-4-carbaldehyde
  参考文献：
  名称：

  4-恶唑啉基恶唑衍生物的金属化。获得2,4-双官能化恶唑的便捷途径。

  摘要：

  据报道，合成了一系列在杂环核的C-2位带有多个羟烷基并在C-4具有甲酰基或羧基官能团的5-苯基恶唑衍生物。通过将羰基化的亲电试剂加到预先在恶唑核的4-位上装有恶唑啉单元的5-苯基恶唑的2-硫代衍生物中，可以有效地制备这些双官能化合物。证明了该方案具有双重优点，因为它抑制了麻烦的电环开环反应，并允许通过恶唑啉环系统的简单化学转化接近目标化合物。

  DOI：

  10.1021/jo010762s
• 作为产物：
  描述：

  5-苯基噁唑-4-羧酸乙酯 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以91%的产率得到5-苯基噁唑-4-甲酸
  参考文献：
  名称：

  4-恶唑啉基恶唑衍生物的金属化。获得2,4-双官能化恶唑的便捷途径。

  摘要：

  据报道，合成了一系列在杂环核的C-2位带有多个羟烷基并在C-4具有甲酰基或羧基官能团的5-苯基恶唑衍生物。通过将羰基化的亲电试剂加到预先在恶唑核的4-位上装有恶唑啉单元的5-苯基恶唑的2-硫代衍生物中，可以有效地制备这些双官能化合物。证明了该方案具有双重优点，因为它抑制了麻烦的电环开环反应，并允许通过恶唑啉环系统的简单化学转化接近目标化合物。

  DOI：

  10.1021/jo010762s

文献信息

• [EN] DISUBSTITUTED OCTAHY-DROPYRROLO [3,4-C] PYRROLES AS OREXIN RECEPTOR MODULATORS<br/>[FR] OCTAHYDROPYRROLO [3,4-C] PYRROLES DISUBSTITUÉS UTILISÉS COMME MODULATEURS DU RÉCEPTEUR DE L'OREXINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2012145581A1

  公开（公告）日：2012-10-26

  Disubstituted octahydropyrrolo[3,4-c]pyrrole compounds are described, which are useful as orexin receptor modulators. Such compounds may be useful in pharmaceutical compositions and methods for the treatment of diseased states, disorders, and conditions mediated by orexin activity, such as insomnia.

  描述了二取代的八氢吡咯[3,4-c]吡咯化合物，这些化合物可用作促进睡眠素受体的调节剂。这些化合物可能在药物组合物和治疗由促进睡眠素活性介导的疾病状态、紊乱和病况的方法中有用，比如失眠。
• Thienopyrimidines useful as Aurora kinase inhibitors
  申请人：Lew Willard

  公开号：US20060035908A1

  公开（公告）日：2006-02-16

  The present invention provides compounds having the formula: wherein R 1 , R 2 , X 1 , X 2 , L 1 , L 2 , Y and Z are as defined in classes and subclasess herein, and pharmaceutical compositions thereof, as described generally and in subclasses herein, which compounds are useful as inhibitors of protein kinase (e.g., Aurora), and thus are useful, for example, for the treatment of Aurora mediated diseases.

  本发明提供具有以下公式的化合物： 其中R1、R2、X1、X2、L1、L2、Y和Z的定义如本文中的类和子类中所定义，并且所述的药物组合物，如本文中一般描述和子类中描述的那样，这些化合物可用作蛋白激酶（例如Aurora）的抑制剂，因此可用于治疗由Aurora介导的疾病。
• [EN] DISUBSTITUTED OCTAHY - DROPYRROLO [3,4-C] PYRROLES AS OREXIN RECEPTOR MODULATORS<br/>[FR] OCTAHYDROPYRROLO[3,4-C]PYRROLES DISUBSTITUÉS EN TANT QUE MODULATEURS DE RÉCEPTEUR D'OREXINE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2011050198A1

  公开（公告）日：2011-04-28

  Disubstituted octahydropyrrolo[3,4-c]pyrrole compounds are described, which are useful as orexin receptor modulators. Such compounds may be useful in pharmaceutical compositions and methods for the treatment of diseased states, disorders, and conditions mediated by orexin activity, such as insomnia.

  描述了二取代的八氢吡咯并[3,4-c]吡咯化合物，这些化合物可用作促进睡眠素受体的调节剂。这些化合物可能在药物组合物和治疗由促进睡眠素活性介导的疾病状态、紊乱和症状的方法中有用，比如失眠。
• Thiazole compounds and pharmaceutical compositions for inhibiting protein kinases and methods for their use
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：US20020025976A1

  公开（公告）日：2002-02-28

  Diaminothiazole compounds that modulate and/or inhibit the activity of certain protein kinases are described. These compounds and pharmaceutical compositions containing them are capable of mediating tyrosine kinase signal transduction in order to modulate and/or inhibit unwanted cell proliferation. The invention is also directed to the therapeutic or prophylactic use of pharmaceutical compositions containing such compounds, and to methods of treating cancer as well as other disease states associated with unwanted angiogenesis and/or cellular proliferation, such as diabetic retinopathy, neovascular glaucoma, rheumatoid arthritis, and psoriasis, by administering effective amounts of such compounds.

  二氨基噻唑化合物可调节和/或抑制特定蛋白激酶的活性。这些化合物及含有它们的药物组合物能够介导酪氨酸激酶信号传导，以调节和/或抑制不需要的细胞增殖。本发明还涉及含有这些化合物的药物组合物的治疗或预防用途，以及通过给予这些化合物的有效量来治疗癌症以及与不需要的血管生成和/或细胞增殖相关的其他疾病状态，如糖尿病视网膜病变、新生血管性青光眼、类风湿性关节炎和牛皮癣的方法。
• OXAZOLE AND THIAZOLE DERIVATIVES AS ALX RECEPTOR AGONISTS
  申请人：Bur Daniel

  公开号：US20120115916A1

  公开（公告）日：2012-05-10

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

  这项发明涉及式(I)的噁唑和噻唑衍生物，其中A、E、X、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。