CUCURBIT[5]URIL | 259886-49-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: CUCURBIT[5]URIL
• 英文别名: curcurbit[5]uril；cucurbituril[5]；CB[5]；Q[5]；cucurtbit[5]uril
• CAS: 259886-49-2
• 化学式: C₃₀H₃₀N₂₀O₁₀
• 分子量: 830.696
• InChiKey: VKSVEHYLRGITRK-QVQDFVARSA-N

物化性质

• 密度：
  2.62
• 溶解度：
  酸水溶液：可溶
• 稳定性/保质期：

  在指定条件下稳定，远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  -4.72
• 重原子数：
  60.0
• 可旋转键数：
  0.0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  235.5
• 氢给体数：
  0.0
• 氢受体数：
  10.0

安全信息

• 储存条件：
  存放在密封容器内，并置于阴凉、干燥的地方。

SDS

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Section 1: Product Identification
Chemical Name: Cucurbit[5]uril (CB[5]) ammonium sulfate hydrate, 99+%
CAS Registry Number: 259886-49-2
Formula: C30H30N20O10.(NH4)2SO4.xH2O
EINECS Number: none
Chemical Family: macrocyclic compounds
Synonym: CB[5]

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Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 259886-49-2 87% no data no data
Ammonium sulfate 7783-20-2 13% no data no data

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Section 3: Hazards Identification
Emergency Overview: Irritating to skin, eyes and respiratory tract.
Primary Routes of Exposure: Ingestion, inhalation, eyes
Eye Contact: Causes slight to mild irritation of the eyes.
Skin Contact: Causes slight to mild irritation of the skin.
Inhalation: Irritating to the nose, mucous membranes and respiratory tract.
Ingestion: No information available on the physiological effects of ingestion. May be harmful if swallowed.
Acute Health Affects: Irritating to skin, eyes and respiratory tract.
Chronic Health Affects: No information on long-term chronic effects.
NTP: No
IARC: No
OSHA: No

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SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
Skin Exposure:
irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.

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SECTION 5: Fire Fighting Measures
Flash Point: none
Autoignition Temperature: none
Explosion Limits: none
Extinguishing Medium: carbon dioxide, dry powder or foam
If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
Special Fire Fighting Procedures:
self-contained breathing apparatus and full protective clothing.
Hazardous Combustion and If involved in a fire this material may emit irritating fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

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SECTION 6: Accidental Release Measures
Spill and Leak Procedures: Small spills can be mixed with vermiculite or sodium carbonate and swept up.

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SECTION 7: Handling and Storage
Handling and Storage: Store in a tightly sealed container. Keep in a cool, dry, well-ventilated area.

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SECTION 8: Exposure Controls and Personal Protection
Eye Protection: Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection: Wear protective clothing and gloves.
Ventilation: Handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation: Handle the material in an efficient fume hood.
Additional Protection: No additional protection required.

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SECTION 9: Physical and Chemical Properties
Color and Form: white powder
Molecular Weight: 962.83
Melting Point: no data
Boiling Point: no data
Vapor Pressure: no data
Specific Gravity: no data
Odor: none
Solubility in Water: insoluble

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SECTION 10: Stability and Reactivity
Stability: air and moisture stable
Hazardous Polymerization: no hazardous polymerization
Conditions to Avoid: none
Incompatibility: oxidizing agents, active metals, strong bases
Decomposition Products: carbon monoxide, carbon dioxide and organic fumes.

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SECTION 11: Toxicological Information
Title compound: No information available in the RTECS files. Ammonium sulfate: Oral (man); TDLo: 1500
RTECS Data: mg/kg. Oral (rat); LD50: 2840 mg/kg. Oral (mouse); LD50: 640 mg/kg. Intraperitoneal (mouse); LD50: 610
mg/kg. Oral (mammal-domestic); LDLo: 3500 mg/kg.
Carcinogenic Effects: no data
Mutagenic Effects: no data
Tetratogenic Effects: no data

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SECTION 12: Ecological Information
Ecological Information: No information available

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SECTION 13: Disposal Considerations
Disposal: Dispose of according to local, state and federal regulations.

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SECTION 14: Transportation
Shipping Name (CFR): Non-hazardous
Hazard Class (CFR): NA
Additional Hazard Class (CFR): NA
Packaging Group (CFR): NA
UN ID Number (CFR): NA
Shipping Name (IATA): Non-hazardous
Hazard Class (IATA): NA
Additional Hazard Class (IATA): NA
Packaging Group (IATA): NA
UN ID Number (IATA): NA

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SECTION 15: Regulatory Information
TSCA: Title compound: Not listed in the TSCA inventory.
SARA (Title 313): Not regulated under SARA 313
Second Ingredient: Listed in the TSCA inventory. Not regulated under SARA 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

用途：超分子化学的主要材料。

反应信息

• 作为反应物：
  描述：

  CUCURBIT[5]URIL 在 水 、 potassium iodide 、 邻苯二酚 作用下， 以 苯 为溶剂， 反应 168.25h， 以42%的产率得到
  参考文献：
  名称：

  基于葫芦[5]脲，金属离子和羟基苯或其衍生物的非共价相互作用的自组装超分子实体的设计与合成

  摘要：

  通过常规方法构建了九个由葫芦[5]尿素，钾盐和羟基苯或其衍生物组成的超分子自组装实体。在这种超分子体系中，Q [5] s和金属离子（K +）通过配位和离子-偶极相互作用形成无限链，这些超分子链的堆叠形成波状的“壁”。羟苯或其衍生物层被这些波状壁夹在中间，而抗衡离子被捕获在由超分子链形成的分子通道中。相邻壁之间的间隙取决于羟基苯或其衍生物的大小。

  DOI：

  10.1021/cg901309b
• 作为产物：
  描述：

  聚合甲醛 、 Glycoluril 在 盐酸 、 硫酸 作用下， 以 水 为溶剂， 以10%的产率得到CUCURBIT[5]URIL
  参考文献：
  名称：

  Cucurbituril derivatives, their preparation methods and uses

  摘要：

  Cucurbituril衍生物，它们的制备方法和用途。Cucurbituril衍生物具有式（1），其中X为O、S或NH；R1和R2独立地选自以下群体：氢、1至30个碳原子的烷基、1至30个碳原子的烯基、1至30个碳原子的炔基、1至30个碳原子的烷硫基、1至30个碳原子的烷羧基、1至30个碳原子的羟基烷基、1至30个碳原子的烷基硅基、1至30个碳原子的烷氧基、1至30个碳原子的卤代烷基、硝基、1至30个碳原子的烷胺基、胺基、1至30个碳原子的氨基烷基、5至30个碳原子的未取代环烷基、4至30个碳原子的含杂原子的环烷基、6至30个碳原子的未取代芳基和6至30个碳原子的含杂原子的芳基；n为4至20的整数，其中具有式（1）的Cucurbituril衍生物，其中n=6，R1=H，R2=H和X=O，以及n=5，R1=CH3，R2=H和X=O，被排除。Cucurbituril衍生物可以通过三种新方法之一轻松制备为混合物，并且可以通过分级结晶从混合物中分离出每种Cucurbituril衍生物。具有式（1）的Cucurbituril衍生物或它们的混合物在去除水或废水中溶解的染料和重金属离子方面非常有用。

  公开号：

  US06365734B1
• 作为试剂：
  描述：