乙基5-(2-溴乙炔)异唑-3-羧酸酯 | 104776-74-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 乙基5-(2-溴乙炔)异唑-3-羧酸酯
• 英文名称: ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate
• 英文别名: ethyl 5-(bromoacetyl)-1,2-oxazole-3-carboxylate；5-bromoacetyl-3-ethoxycarbonylisoxazole；(s, 2H) 3-carbethoxy-5-bromoacetylisoxazole；3-carbethoxy-5-bromoacetylisoxazole；ethyl 5-(bromoacetyl)isoxazole-3-carboxylate；ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate
• CAS: 104776-74-1
• 化学式: C₈H₈BrNO₄
• mdl: MFCD00173773
• 分子量: 262.06
• InChiKey: GUYZRQOTADGHII-UHFFFAOYSA-N

物化性质

• 熔点：
  71 °C
• 沸点：
  374.2±32.0 °C(Predicted)
• 密度：
  1.592±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2934999090
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39

SDS

Name:	Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS:	104776-74-1

Section 1 - Chemical Product MSDS Name:Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
104776-74-1	Ethyl 5-(2-bromoacetyl)isoxazole-3-car	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:
Treat symptomatically and supportively.

---

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 foam, dry chemical, 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:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 104776-74-1: 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: 71 - 73 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: C8H8BrNO4
Molecular Weight: 262

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 104776-74-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate - 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: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3261
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3261
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
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# 104776-74-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 104776-74-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 104776-74-1 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：

  乙基5-(2-溴乙炔)异唑-3-羧酸酯 在 potassium hydrogencarbonate 、 硫脲 作用下， 以 乙醇 为溶剂， 以43.4 g (86.7%)的产率得到5-(2-氨基-1,3-噻唑-4-基)-1,2-恶唑-3-羧酸乙酯
  参考文献：
  名称：

  4-(isoxazolyl)-thiazole-2-oxamic acids and derivatives thereof

  摘要：

  4-(异噁唑基)-噻唑-2-羧酰胺、酯及其盐；制备它们的方法和用于它们制备的中间化合物。所述化合物具有抗过敏和抗过敏反应活性，可在药学领域中使用。还描述了含有该化合物作为活性成分的药用组合物。

  公开号：

  US04766137A1
• 作为产物：
  描述：

  5-乙酰基异噁唑-3-羧酸乙酯 在 N-溴代丁二酰亚胺(NBS) 、 对甲苯磺酸 作用下， 以 乙腈 为溶剂， 反应 5.0h， 以58%的产率得到乙基5-(2-溴乙炔)异唑-3-羧酸酯
  参考文献：
  名称：

  在寻求新型潜在抗菌佐剂中发现取代的（2-氨基恶唑-4-基）异恶唑-3-羧酸作为细菌丝氨酸乙酰转移酶抑制剂

  摘要：

  许多细菌和放线菌都利用L-半胱氨酸生物合成来增加其对抗菌治疗的耐受性并建立长期感染。反过来，这可能导致抗药性耐药性的出现，这是目前全球范围内对公共卫生最为威胁的威胁之一。哺乳动物不存在合成L-半胱氨酸所需的生物合成机制。因此，将其用作药物靶标特别有希望。在本文中，我们报告了一系列沙门氏菌沙门氏菌的抑制剂丝氨酸乙酰转移酶（SAT），一种催化L-半胱氨酸生物合成的限速步骤的酶。这类抑制剂的开发始于对内部化合物库的虚拟筛选，从而选择了7种与结构无关的命中衍生物。测试了一组与命中化合物5结构相关的分子，这些分子来自原始库或药物化学工作，以确定初步的结构-活性关系，尤其是改善了衍生物的抑制能力，这一点确实得到了改善与命中化合物5相比增加了几倍 尽管取得了这些进展，但在现阶段，当在革兰氏阴性模型生物体上进行测试时，最有希望的化合物未能干扰细菌的生长，预料需要进行进一步的研究。

  DOI：

  10.3390/ph14020174

文献信息

• [EN] PYRAZOLE DERIVATIVES USEFUL AS INHIBITORS OF FAAH<br/>[FR] DÉRIVÉS DE PYRAZOLE UTILES COMME INHIBITEURS DE FAAH
  申请人：MERCK & CO INC

  公开号：WO2009151991A1

  公开（公告）日：2009-12-17

  The present invention is directed to certain imidazole derivatives which are useful as inhibitors of Fatty Acid Amide Hydrolase (FAAH). The invention is also concerned with pharmaceutical formulations comprising these compounds as active ingredients and the use of the compounds and their formulations in the treatment of certain disorders, including osteoarthritis, rheumatoid arthritis, diabetic neuropathy, postherpetic neuralgia, skeletomuscular pain, and fibromyalgia, as well as acute pain, migraine, sleep disorder, Alzheimer disease, and Parkinson's disease

  本发明涉及某些咪唑衍生物，其可用作脂肪酰胺水解酶（FAAH）的抑制剂。该发明还涉及包含这些化合物作为活性成分的药物配方，以及这些化合物及其配方在治疗某些疾病中的使用，包括骨关节炎、类风湿性关节炎、糖尿病神经病变、带状疱疹后神经痛、骨骼肌肉疼痛和纤维肌痛，以及急性疼痛、偏头痛、睡眠障碍、阿尔茨海默病和帕金森病。
• Pyridine- and Pyrimidinecarboxamides as CXCR2 Modulators
  申请人：Maeda Dean Y.

  公开号：US20100210593A1

  公开（公告）日：2010-08-19

  There is disclosed pyridine- and pyrimidinecarboxamide compounds useful as pharmaceutical agents, synthesis processes, and pharmaceutical compositions which include pyridine- and pyrimidinecarboxamides compounds. More specifically, there is disclosed a genus of CXCR2 inhibitor compounds that are useful for treating a variety of inflammatory and neoplastic disorders.

  披露了作为药物剂的吡啶和嘧啶羧酰胺化合物，合成过程以及包括吡啶和嘧啶羧酰胺化合物的药物组合物。更具体地，披露了一类CXCR2抑制剂化合物，可用于治疗各种炎症和肿瘤性疾病。
• [EN] ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF<br/>[FR] DÉRIVÉS AMINOESTÉRIFIÉS D'ALCALOÏDES ET COMPOSITION MÉDICINALE LES INCLUANT
  申请人：CHIESI FARMA SPA

  公开号：WO2010072338A1

  公开（公告）日：2010-07-01

  The present invention relates to alkaloid aminoester derivatives acting as muscarinic receptor antagonists, to methods of preparing such derivatives, to compositions comprising them and therapeutic use thereof.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酸酯衍生物，制备此类衍生物的方法，包含它们的组合物以及它们的治疗用途。
• ALKALOID ESTER AND CARBAMATE DERIVATIVES AND MEDICINAL COMPOSITIONS THEREOF
  申请人：AMARI Gabriele

  公开号：US20120276018A1

  公开（公告）日：2012-11-01

  Compounds according to formula (I) are effective for the treatment of broncho-obstructive and inflammatory diseases.

  根据公式(I)的化合物对治疗支气管阻塞和炎症性疾病有效。
• [EN] ALKALOID ESTER AND CARBAMATE DERIVATIVES AND MEDICINAL COMPOSITIONS THEREOF<br/>[FR] DÉRIVÉS D'ALCALOÏDE ESTER ET CARBAMATE, ET COMPOSITIONS MÉDICINALES À BASE DE CEUX-CI
  申请人：CHIESI FARMA SPA

  公开号：WO2012146515A1

  公开（公告）日：2012-11-01

  The present invention relates to compounds acting as muscarinic receptor antagonists, to methods of preparing such derivatives, to compositions comprising them and therapeutic use thereof.

  本发明涉及作为毒蕈碱受体拮抗剂的化合物，制造此类衍生物的方法，包含它们的组合物以及它们的治疗用途。