2,5-二甲基-1,3-恶唑-4-甲酸 | 23000-14-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2,5-二甲基-1,3-恶唑-4-甲酸
• 中文别名: 2,5-二甲基-1,3-氧唑-4-羧酸
• 英文名称: 2,5-dimethyloxazole-4-carboxylic acid
• 英文别名: 2,5-dimethyl-1,3-oxazole-4-carboxylic acid
• CAS: 23000-14-8
• 化学式: C₆H₇NO₃
• mdl: MFCD03011595
• 分子量: 141.126
• InChiKey: LHGRUGVXZLHYKE-UHFFFAOYSA-N

物化性质

• 熔点：
  232 °C
• 沸点：
  267.4±20.0 °C(Predicted)
• 密度：
  1.276±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  63.3
• 氢给体数：
  1
• 氢受体数：
  4

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,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  存放在2-8℃的环境中，应保持干燥并密封。

SDS

Name:	2 5-Dimethyl-1 3-oxazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:	None know
CAS:	23000-14-8

Section 1 - Chemical Product MSDS Name:2 5-Dimethyl-1 3-oxazole-4-carboxylic acid 97% Material Safety Data Sheet
Synonym:None know

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
23000-14-8	2,5-Dimethyl-1,3-oxazole-4-carboxylic	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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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. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Avoid generating dusty conditions.

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Section 7 - HANDLING and STORAGE
Handling:
Use only in a well-ventilated area. Use with adequate ventilation.
Minimize dust generation and accumulation. 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# 23000-14-8: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 236 - 237 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: C6H7NO3
Molecular Weight: 141.13

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines.
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# 23000-14-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,5-Dimethyl-1,3-oxazole-4-carboxylic acid, 97% - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
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# 23000-14-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 23000-14-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 23000-14-8 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：

  2,5-二甲基-1,3-恶唑-4-甲酸 在 sodium tetrahydroborate 、 lithium chloride 作用下， 以 二乙二醇二甲醚 为溶剂， 反应 6.0h， 以56%的产率得到(2,5-二甲基-1,3-噁唑-4-基)甲醇
  参考文献：
  名称：

  Oxygenated analogs of 4-[(1H-imidazol-4-yl)methyl]-2,5-dimethyloxazole

  摘要：

  DOI：

  10.1021/jo00199a053
• 作为产物：
  描述：

  2-acetylamino-3-bromo-but-2-enoic acid tert-butyl ester 在 盐酸 、 三乙胺 作用下， 以 氯仿 、 苯 为溶剂， 反应 2.5h， 生成 2,5-二甲基-1,3-恶唑-4-甲酸
  参考文献：
  名称：

  α,β-不饱和羧酸衍生物。十二. 恶唑-4-羧酸和3,3-二溴-2,2-二氨基酸的便捷合成

  摘要：

  用三乙胺处理 2-乙酰氨基-3-溴-2-链烯酸叔丁酯，通过脱溴化氢得到 5-烷基-2-甲基恶唑-4-羧酸叔丁酯，但与伯胺不发生反应。用羟胺或几种脂肪族和芳香族伯胺处理 2-乙酰亚氨基-3,3-二溴链烷酸叔丁酯得到加成产物 2-乙酰氨基-3,3-二溴-2-(羟基氨基)-和2- (取代的氨基)链烷酸酯，分别以相当好的产率。

  DOI：

  10.1246/bcsj.50.1788

文献信息

• [EN] MODULATORS OF THE INTEGRATED STRESS PATHWAY<br/>[FR] MODULATEURS DE LA VOIE DE RÉPONSE INTÉGRÉE AU STRESS
  申请人：CALICO LIFE SCIENCES

  公开号：WO2017193063A1

  公开（公告）日：2017-11-09

  Provided herein are compounds, compositions, and methods useful for modulating the integrated stress response (ISR) and for treating related diseases; disorders and conditions.

  本文提供了用于调节综合应激反应（ISR）并治疗相关疾病、疾患和症状的化合物、组合物和方法。
• [EN] OXAZINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF NEUROLOGICAL DISORDERS<br/>[FR] DÉRIVÉS D'OXAZINE ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES NEUROLOGIQUES
  申请人：NOVARTIS AG

  公开号：WO2012095463A1

  公开（公告）日：2012-07-19

  The invention relates to novel heterocyclic compounds of the formula (I), in which all of the variables are as defined in the specification, in free form or in pharmaceutically acceptable salt form, to their preparation, to their medical use and to medicaments comprising them.

  本发明涉及式(I)的新杂环化合物，其中所有变量如说明书中所定义，以自由形式或药物可接受的盐形式存在，以及它们的制备、医学用途和包含它们的药物。
• [EN] BENZENESULFONAMIDE COMPOUNDS AND THEIR USE AS THERAPEUTIC AGENTS<br/>[FR] COMPOSÉS BENZÈNESULFONAMIDES ET LEUR UTILISATION EN TANT QU'AGENTS THÉRAPEUTIQUES
  申请人：XENON PHARMACEUTICALS INC

  公开号：WO2017201468A1

  公开（公告）日：2017-11-23

  This invention is directed to benzenesulfonamide compounds, as stereoisomers, enantiomers, tautomers thereof or mixtures thereof; or pharmaceutically acceptable salts, solvates or prodrugs thereof, for the treatment of diseases or conditions associated with voltage-gated sodium channels, such as epilepsy.

  本发明涉及苯磺酰胺化合物，包括它们的立体异构体、对映异构体、互变异构体或其混合物；或用于治疗与电压门控钠通道相关的疾病或病症的药用可接受盐、溶剂化物或前药，例如癫痫。
• COMPOSITIONS AND METHODS OF TARGETING MUTANT K-RAS
  申请人：Nantbio, Inc.

  公开号：US20180201610A1

  公开（公告）日：2018-07-19

  Compounds and compositions are presented that inhibit K-Ras, and especially mutant K-Ras. Certain compounds preferentially or even selectively inhibit specific forms of mutant K-Ras, and particularly the G12D mutant form.

  提供了抑制K-Ras的化合物和组合物，特别是突变型K-Ras。某些化合物优先甚至选择性地抑制特定形式的突变型K-Ras，特别是G12D突变形式。
• [EN] POLYMYXIN ANALOGS USEFUL AS ANTIBIOTIC POTENTIATORS<br/>[FR] ANALOGUES DE LA POLYMYXINE UTILES EN TANT QUE POTENTIALISATEURS D'ANTIBIOTIQUE
  申请人：SPERO OPCO

  公开号：WO2017189866A1

  公开（公告）日：2017-11-02

  The disclosure provides compounds of the formula (I) or a tautomer thereof, or a pharmaceutically acceptable salt of either of the foregoing. The variables A, R1, and R2 are defined in the disclosure. The disclosure further includes pharmaceutical compositions comprising a compound of formula I together with at least one pharmaceutically acceptable carrier. The disclosure also includes a method of sensitizing bacteria to an antibacterial agent, comprising administering to a patient infected with the bacteria, simultaneously or sequentially, a therapeutically effective amount of the antibacterial agent and a compound of formula (I).

  该披露提供了式(I)的化合物或其互变异构体，或者上述任一化合物的药学上可接受的盐。变量A、R1和R2在披露中有定义。该披露还包括包含式I化合物和至少一种药学上可接受的载体的药物组合物。该披露还包括一种使细菌对抗菌剂产生敏感的方法，包括向感染有该细菌的患者同时或顺序地给予抗菌剂和式(I)化合物的治疗有效量。