4-甲基恶唑-5-羰酰氯 | 62348-24-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-甲基恶唑-5-羰酰氯
• 中文别名: 4-甲基-5-羰基氯异唑
• 英文名称: 4-Methyl-5-oxazolecarbonyl chloride
• 英文别名: 4-methyl-oxazol-5-carbonyl chloride；4-methyloxazole-5-carbonyl chloride；4-methyl-5-oxazolecarboxylic acid；4-methyl-1,3-oxazole-5-carbonyl chloride；4-Methyl-oxazole-5-carbonyl chloride
• CAS: 62348-24-7
• 化学式: C₅H₄ClNO₂
• 分子量: 145.545
• InChiKey: YPKNOSGIABPXKS-UHFFFAOYSA-N

物化性质

• 沸点：
  80 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Name:	4-Methyloxazole-5-carbonyl chloride Material Safety Data Sheet
Synonym:	None Known
CAS:	62348-24-7

Section 1 - Chemical Product MSDS Name:4-Methyloxazole-5-carbonyl chloride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
62348-24-7	4-Methyloxazole-5-carbonyl chloride	97+	unlisted

Hazard Symbols: C
Risk Phrases: 14 20/21/22 29 35

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Reacts violently with water. Harmful by inhalation, in contact with skin and if swallowed. Contact with water liberates toxic gas.
Causes severe burns.Water-reactive.
Potential Health Effects
Eye:
Causes severe eye burns.
Skin:
Causes severe burns.
Ingestion:
Causes severe digestive tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
If water-reactive products are embedded in the skin, no water should be applied. The embedded products should be covered with a light oil. In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Water Reactive. Material will react with water and may release a flammable and/or toxic gas.
Extinguishing Media:
DO NOT USE WATER! Do NOT get water inside containers. Contact professional fire-fighters immediately. Use dry chemical, dry sand, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Do not expose spill to water.

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Section 7 - HANDLING and STORAGE
Handling:
Do not allow water to get into the container because of violent reaction. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Keep container closed when not in use. Keep away from water. Store under an inert atmosphere.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use explosion-proof ventilation equipment. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower.
Exposure Limits CAS# 62348-24-7: 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: Liquid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 80 deg C @ 10-12mmHg
Freezing/Melting Point: Not available.
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: C5H4ClNO2
Molecular Weight: 145.54

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Combines vigorously or explosively with water. Reacts with water to form hydrogen chloride, a toxic and corrosive gas.
Conditions to Avoid:
Exposure to moist air or water.
Incompatibilities with Other Materials:
Oxidizing agents, water, bases.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of nitrogen, carbon dioxide, chlorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 62348-24-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methyloxazole-5-carbonyl chloride - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: Pseudomonas putida:

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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: CORROSIVE LIQUID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3094
Packing Group: II
IMO
Shipping Name: CORROSIVE LIQUID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3094
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE LIQUID, WATER-REACTIVE, N.O.S.
Hazard Class: 8
UN Number: 3094
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 14 Reacts violently with water.
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 29 Contact with water liberates toxic gas.
R 35 Causes severe burns.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
S 24/25 Avoid contact with skin and eyes.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 62348-24-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 62348-24-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 62348-24-7 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：

  4-甲基恶唑-5-羰酰氯 在 Pd-BaSO₄ 氢气 作用下， 以 苯 为溶剂， 反应 26.0h， 以76%的产率得到4-甲基恶唑-5-甲醛
  参考文献：
  名称：

  Formylation of 2,5-Unsubsituted Oxazole: Preparation and Characterization of 2- and 5-Formyl-4-methyloxazoles

  摘要：

  Vilsmeier formylation of 4-methyloxazole (1) gave a mixture of 4-methyl-5-oxazolecarboxaldehyde (2) and 4-methyl-2-oxazolecarboxaldehyde (3) in 1:1 ratio. Both aldehydes were prepared unambiguously: aldehyde (2) by oxidation of 5-hydroxymethyl-4-methyloxazole (4) and reduction of chloride of 4-methyl-5-oxazolecarboxylic acid (5) and aldehyde (3) by n-butyllithium/DME procedure. Aldehyde (2) sublimes in a refrigerator while aldehyde (3) forms hydrate, 5-dihydroxymethyl-4-methyloxazole (8).

  DOI：

  10.3987/com-94-6693
• 作为产物：
  描述：

  4-甲基-1,3-恶唑-5-甲酸乙酯 在 sodium hydroxide 、 草酰氯 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.02h， 生成 4-甲基恶唑-5-羰酰氯
  参考文献：
  名称：

  呋喃类固醇合成的研究。I.Viridin模型。

  摘要：

  通过分子内Diels-Alder / retro-Diels-Alder反应，然后进行互变异构化的序列，将具有一般结构I的炔基恶唑直接转化为呋喃[2,3-b]苯酚衍生物II。适当地官能化的酚II经过分子内的酚-二烯酮-醛醇缩合，生成具有viridin（1）类呋喃类固醇特性的A，B，E环骨架III。

  DOI：

  10.1021/ol061697h

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• Syntheses of substituted-oxazolo-1,3,4-thiadiazoles, 1,3,4-oxadiazoles, and 1,2,4-triazoles
  作者：A. Shafiee、E. Naimi、P. Mansobi、A. Foroumadi、M. Shekari

  DOI：10.1002/jhet.5570320424

  日期：1995.7

  Starting from readily available methyl 5-methyloxazole-4-carboxylate (1) and 4-methyl-5-oxazolylcar-boxylic acid hydrazide (11) the title compounds were prepared. The reaction of compound 1 with hydrazine hydrate afforded the corresponding hydrazide 2. The reaction of compound 2 with formic acid yielded 1-formyl-2-(5-methyloxazole-4-carboxyl)hydrazine (3). Refluxing of the latter with phosphorus pentasulfide

  从容易获得的5-甲基恶唑-4-羧酸甲酯（1）和4-甲基-5-恶唑基-羧酰肼（11）开始，制备标题化合物。化合物1与水合肼的反应得到相应的酰肼2。化合物2与甲酸的反应产生1-甲酰基-2-（5-甲基恶唑-4-羧基）肼（3）。后者用五硫化二磷在二甲苯中回流，得到化合物5，产率为62％。化合物3与五氧化二磷反应，得到化合物4。从酰肼11开始，化合物13和14个类似地准备。化合物2与取代的异硫氰酸酯反应，得到化合物9，其在碱性介质中环化成4-烷基-5-（5-甲基-4-恶唑基）-2,4-二氢-3 H -1,2,4-三唑- 3-硫酮（10）。类似地制备异构体19。化合物19的甲基化和随后的氧化得到化合物21。在三氯氧磷存在下，酸7与硫代氨基脲反应，得到2-氨基-5-（5-甲基-4-恶唑基）1,3,4-噻二唑（8）。2-氨基-5-（4-甲基-5-恶唑基）-1,3,4-噻二唑（17通过常规方法由酰氯15制备）。
• Method of treating a patient having precancerous lesions with quinazoline derivatives
  申请人：Cell Pathways, Inc.

  公开号：US06262059B1

  公开（公告）日：2001-07-17

  Derivatives of Quinazoline are useful for the treatment of patients having precancerous lesions. These compounds are also useful to inhibit growth of neoplastic cells.

  喹唑啉衍生物对于治疗患有癌前病变的患者很有用。这些化合物还可用于抑制肿瘤细胞的生长。
• 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。
• [EN] INDOLE AMIDE DERIVATIVES AND RELATED COMPOUNDS FOR USE IN THE TREATMENT OF NEURODEGENERATIVE DISEASES<br/>[FR] DÉRIVÉS D'INDOLAMIDE ET COMPOSÉS ASSOCIÉS DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DES MALADIES NEURODÉGÉNÉRATIVES
  申请人：UNIV LEUVEN KATH

  公开号：WO2010142801A1

  公开（公告）日：2010-12-16

  This invention provides novel compounds and the novel compounds for use as a medicine, more in particular for the prevention or treatment of neurodegenerative disorders, more specifically certain neurological disorders, such as disorders collectively known as tauopathies, and disorders characterised by cytotoxic α-synuclein amyloidogenesis. The present invention also relates to the use of said novel compounds for the manufacture of medicaments useful for treating such neurodegenerative disorders. The present invention further relates to pharmaceutical compositions including said novel compounds and to methods for the preparation of said novel compounds.

  本发明提供了新型化合物，以及这些新型化合物作为药物的使用，特别是用于预防或治疗神经退行性疾病，更具体地是一些神经系统疾病，例如统称为tauopathies的疾病，以及以细胞毒性α-突触核蛋白淀粉样蛋白生成为特征的疾病。本发明还涉及将所述新型化合物用于制造用于治疗此类神经退行性疾病的药物。本发明还涉及包括所述新型化合物的药物组合物，以及制备所述新型化合物的方法。