1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷

1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷 基本信息
CAS号 345612-63-7 分子式 C18H36N8O4
分子量 428.53000 精确质量  428.28600
PSA  185.32000 LogP  -1.51780

基本信息 展开↓

CAS号:
345612-63-7
3D弹球模型:
立即前往扯扯看
分子式:
C18H36N8O4
分子量:
428.53000
中文名称:
1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷
英文名称:
2-[4,8,11-tris(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide
中文别名:
1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷;
1,4,8,11-四(氨基羰基甲基)-1,4,8,11-四氮杂环十四烷
英文别名:
2-[4,8,11-tris(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetamide;
1,4,8,11-TETRAKIS(AMINOCARBONYLMETHYL)-1,4,8,11-TETRAAZACYCLOTETRADECANE;
1,4,8,11-tetrakis(carbamoylmethyl)-1,4,8,11-tetraazacyclotetradecane;
2-(4,8,11-triscarbamoylmethyl-1,4,8,11-tetraazacyclotetradec-1-yl)acetamide
精确分子量/精确质量:
428.28600
极性分子表面积/PSA:
185.32000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD09263308
InChI:
The Key: IELGXFGSUVHRIY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.17g/cm3
沸点:
762ºC at 760 mmHg
闪点:
414.6ºC
折射率:
1.523
存储条件/存储方法:

保存方法:密闭,阴凉,通风干燥处

稳定性相关:

避氧化物、水分

其它信息:

1.      性状:白色粉末

2.      密度(g/mL20 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):未确定

6.      沸点(ºC4mmHg):未确定

7.      折射率:未确定

8.      闪点(º C):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(kPa,):未确定

12.   饱和蒸气压(kPa,60ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:可溶解于水的

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 295-37-4

    1,4,8,11-四氮杂环十四烷

  • +

  • 683-57-8

    2-溴乙酰胺

  • ~73%

  • 345612-63-7

    1,4,8,11-四(氨甲酰基甲基)-1,4,8,11-四氮杂环十四烷

毒理性展开↓

生态数据:

1、其它有害作用:通常对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       1,4,8,11-Tetraazacyclotetradecane-N,N',N",N'''-tetraacetamide, min. 98%    
   CAS Registry Number:       345612-63-7    
   Formula:       C18H36N8O4    
   EINECS Number:       none    
   Chemical Family:       organic amine    
   Synonym:       2-(4,8,11-Tris-carbamoylmethyl-1,4,8,11tetraaza-cyclotetradec-1-yl)-acetamide    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       345612-63-7       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract    
   Primary Routes of Exposure:       Inhalation, skin, eyes    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes irritation to the skin    
   Inhalation:       Causes irritation to the nose, mucous membranes and respiratory tract    
   Ingestion:       No information 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 available 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:       no data    
   Autoignition Temperature:       no data    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry chemical 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 organic fumes    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non-combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a tightly sealed container. Keep in a cool, dry place.    

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 to yellow powder    
   Molecular Weight:       428.53    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       not determined    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       oxidizing agents    
   Decomposition Products:       carbon dioxide, carbon monoxide, 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):       Title compound not listed    
   Second Ingredient:       none    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):-3.4

2.氢键供体数量:4

3.氢键受体数量:8

4.可旋转化学键数量:8

5.互变异构体数量:27

6.拓扑分子极性表面积185

7.重原子数量:30

8.表面电荷:0

9.复杂度:491

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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