80262-44-8 (葫芦脲,CUCURBITURIL)

快速询单

结构式：

葫芦脲MOL文件

CAS号：

80262-44-8

中文名称：

葫芦脲

英文名称：

CUCURBITURIL

分子式：

C₃₆H₃₆N₂₄O₁₂

分子量：

996.824641227722

葫芦脲(80262-44-8)名称与标识符

名称

中文别名：

葫芦脲;葫芦脲水合物;瓜环葫芦脲;葫芦[6]脲;葫芦[6]脲十二水合物;

英文别名：

CUCURBITURIL;Cucurbit[6]uril hydrate;1H,4H,14H,17H-2,16:3,15-Dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno1,6:5,6,7cycloocta1,2,3:3,4pentaleno1,6:5,6,7c;cucurbit[6]urit;Cucurbituril[6];Curcubit[6]uril;inverted cucurbituril CB[6];Dodecahydro-1H,4H,14H,17H-2,16:3,15-dimethano-5H,6H,7H,8H,9H,10H,11H,12H,13H,18H,19H,20H,21H,22H,23H,24H,25H,26H-2,3,4a,5a,6a,7a,8a,9a,10a,11a,12a,13a,15,16,17a,18a,19a,20a,21a,22a,23a,24a,25a,26a-tetracosaazabispentaleno[1′′′,6′′′:5′′,6′′,7′′]cycloocta[1′′,2′′,3′′:3′,4′]pentaleno[1′,6′:5,6,7]cycloocta[1,2,3-gh:1′,2′,3′-g'h′]cycloocta[1,2,3-cd:5,6,7-c'd′]dipentalene-1,4,6,8,10,12,14,17,19,21,23,25-dodecone (ACI);

标识符

MDL：

MFCD10567435

InChIKey：

MSBXTPRURXJCPF-UHFFFAOYSA-N

Inchi：

1S/C36H36N24O12/c61-25-37-1-38-14-16-42(26(38)62)4-46-18-20-50(30(46)66)8-54-22-24-58(34(54)70)11-57-23-21-53(33(57)69)7-49-19-17-45(29(49)65)3-41(25)15-13(37)39-2-40(14)28(64)44(16)6-48(18)32(68)52(20)10-56(22)36(72)60(24)12-59(23)35(71)55(21)9-51(19)31(67)47(17)5-43(15)27(39)63/h13-24H,1-12H2

SMILES：

O=C1N2C3C4N1CN1C5N6C(N7C5N(CN5C8N(C(N9C8N(CN8C%10N(C(N%11C%10N(CN%10C%12N(C(N%13C%12N(CN%12C%14N(C(N(C%14N(C2)C%12=O)CN3C(N4C6)=O)=O)C%13)C%10=O)=O)C%11)C8=O)=O)C9)C5=O)=O)C7)C1=O)=O

葫芦脲(80262-44-8)物化性质

实验特性

LogP : -7.15440
PSA : 282.60000
熔点 : ~470 °C
颜色与性状 : 液体
溶解性 : 未确定
敏感性 : 易吸潮

计算特性

精确分子量 : 996.29400
氢键供体数量 : 0
氢键受体数量 : 36
可旋转化学键数量 : 0
重原子数量 : 72
复杂度 : 2140
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -6.8
表面电荷 : 0
拓扑分子极性表面积 : 283

葫芦脲(80262-44-8)安全信息

WGK Germany： 3
危险品运输编号： NONH for all modes of transport

葫芦脲(80262-44-8)推荐厂家更多厂家(69)

公司名称	手机号/电话	联系人	QQ	询单
湖北瑞科化工有限公司	13545904560	石经理	1689694891	询单
北京华威锐科化工有限公司	13269663372 010-89508211	李爽	2853391965	询单
湖北诺纳科技有限公司	18995657604 027-59209883	吴经理	2933307129	询单
湖北万得化工有限公司	15827180502 027-59210159	陈丹丹	1148980033	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
郑州阿尔法化工有限公司	15324716602 0371-55013243	刘经理	2853979810	询单
武汉欣欣佳丽生物科技有限公司	13207195831 027-84666270	王经理	1961290147	询单
湖北成海化工有限公司	13986212397 027-59220433	胡梦瑶	1400858822	询单
湖北拓邦化工有限公司	15102763473 027-59106185	涂梦婷	1400868822/1248089955	询单
湖北达豪化工有限公司	13986246535	刘紫莹	1400878822	询单

葫芦脲(80262-44-8)合成路线

合成路线：1 步

496-46-8

50-00-0

_53%

80262-44-8

反应条件：

1.1 Reagents: Aniline ; 10 min

参考文献：

Efficient synthesis of cucurbiturils and their derivatives using mechanochemical high-speed ball milling (HSBM)

Xu, Wenhao; et al, High Performance Polymers, 2021, 33(5), 509-518

合成路线：1 步

17464-89-0

_54%

80262-44-8

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Water ; 7 h, 100 °C; 13 h, 100 °C

参考文献：

Tetraacetoxymethyl glycoluril as precursor in the preparation of cucurbit[6]uril and new oligomer

Arrous, Salah; et al, Research Journal of Chemistry and Environment, 2019, 23(9), 1-4

合成路线：1 步

5395-50-6

_21%

80262-44-8

反应条件：

1.1 Reagents: Sulfuric acid ; rt → 120 °C; 120 °C → rt
1.2 Reagents: Water ; cooled
1.3 Reagents: Formic acid Solvents: Water ; 1 h, rt → reflux

参考文献：

Catalytic Self-Threading: A New Route for the Synthesis of Polyrotaxanes

Tuncel, Doenues; et al, Macromolecules, 2004, 37(2), 288-302

合成路线：2 步

107-22-2

57-13-6

80262-44-8

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Water ; 90 °C
2.1 Reagents: Hydrochloric acid , Sulfuric acid Solvents: Water ; 160 °C

参考文献：

Palladium nanoparticles supported on cucurbit[6]uril: an efficient heterogeneous catalyst for the Suzuki reaction under mild conditions

Karami, K.; et al, Applied Organometallic Chemistry, 2015, 29(1), 33-39

合成路线：1 步

_56%

反应条件：

1.1 Reagents: Toluene ; 10 min

参考文献：

Efficient synthesis of cucurbiturils and their derivatives using mechanochemical high-speed ball milling (HSBM)

Xu, Wenhao; et al, High Performance Polymers, 2021, 33(5), 509-518

合成路线：1 步

反应条件：

1.1 Reagents: Sulfuric acid Solvents: Water ; heated

参考文献：

Facile Purification of Rare Cucurbiturils by Affinity Chromatography

Sasmal, Sanjita; et al, Organic Letters, 2004, 6(8), 1225-1228

合成路线：1 步

_96%

反应条件：

1.1 Reagents: Sodium chloride ; 10 min

参考文献：

Efficient synthesis of cucurbiturils and their derivatives using mechanochemical high-speed ball milling (HSBM)

Xu, Wenhao; et al, High Performance Polymers, 2021, 33(5), 509-518

合成路线：1 步

反应条件：

1.1 Reagents: Sulfuric acid Solvents: Water ; 24 h, 75 - 90 °C

参考文献：

Cucurbituril Homologues and Derivatives: New Opportunities in Supramolecular Chemistry

Lee, Jae Wook; et al, Accounts of Chemical Research, 2003, 36(8), 621-630

葫芦脲(80262-44-8)上下游

己二胺甘脲甲醛

葫芦脲(80262-44-8)参考资料

Beilstein：

4933186

PubChem CID：

24890009

葫芦脲(80262-44-8) MSDS

基础信息

Section 1: Product Identification
   Chemical Name:       Cucurbit[6]uril (CB[6]) hydrate, 99+%
   CAS Registry Number:       80262-44-8
   Formula:       C36H36N24O12.xH2O
   EINECS Number:       none
   Chemical Family:       macrocyclic compounds
   Synonym:       CB[6]

Section 2: Composition and Information on Ingredients
Ingredient CAS Number Percent ACGIH (TWA) OSHA (PEL)
Title compound 80262-44-8 100% no data no data

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

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.

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.

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

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

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.

SECTION 9: Physical and Chemical Properties
   Color and Form:       white powder
   Molecular Weight:       996.82
   Melting Point:       no data
   Boiling Point:       no data
   Vapor Pressure:       no data
   Specific Gravity:       no data
   Odor:       none
   Solubility in Water:       insoluble

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

SECTION 11: Toxicological Information
   RTECS Data:       No information available in the RTECS files.
   Carcinogenic Effects:       no data
   Mutagenic Effects:       no data
   Tetratogenic Effects:       no data

SECTION 12: Ecological Information
Ecological Information: No information available

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

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

SECTION 15: Regulatory Information
   TSCA:       Not listed in the TSCA inventory
   SARA (Title 313):       Not regulated under SARA 313
   Second Ingredient:       none

SECTION 16 - ADDITIONAL INFORMATION
N/A