原卟啉二甲酯

原卟啉二甲酯 基本信息
CAS号 5522-66-7 分子式 C36H38N4O4
分子量 590.71100 精确质量  590.28900
PSA  108.90000 LogP  4.21740

基本信息 展开↓

CAS号:
5522-66-7
3D弹球模型:
立即前往扯扯看
分子式:
C36H38N4O4
分子量:
590.71100
中文名称:
原卟啉二甲酯
英文名称:
Protoporphyrin IX dimethyl ester
中文别名:
原卟啉二甲酯;
原卟啉 IX 二甲酯
英文别名:
Protoporphyrin IX dimethyl ester;
Protoporphyrin ix dimethyl ester
精确分子量/精确质量:
590.28900
极性分子表面积/PSA:
108.90000
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。
EINECS:
226-870-3
InChI:
The Key: WASRLAPXOHTNAX-MFBGAUBSSA-N

生产制备方法及用途展开↓

制备方法


生化研究;肝脏机能改善剂,具有促进细胞组织呼吸,改善蛋白质和糖代谢,抗补体结合等作用。

用途简介


用途


生化研究。

物化性质展开↓

密度:
1.196g/cm3
熔点:
225-228ºC
沸点:
1025ºC at 760mmHg
闪点:
573.7ºC
折射率:
1.63
存储条件/存储方法:

2-8℃ 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:结晶。对光和空气敏感。

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):225-228

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):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,25ºC):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:溶于氯仿,微溶于甲醇,不溶于碳酸溶液。

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 553-12-8

    原卟啉

  • ~68%

  • 5522-66-7

    原卟啉二甲酯

  • 2624-63-7

    coproporphyrinogen III

  • 42607-17-0

    4,6,7-tris[2-(methoxycarbonyl)ethyl]-1,3,5,8-tetramethyl-2-vinylporphyrin

  • +

  • 5522-66-7

    原卟啉二甲酯

  • 76513-69-4

    2-(三甲基硅烷基)乙氧甲基氯

  • +

  • 10591-31-8

    2,4-二乙氘卟啉二甲酯

  • 5522-66-7

    原卟啉二甲酯

  • +

  • 136214-95-4

    136214-95-4

毒理性展开↓

生态数据:

通常对水是不危害的,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:       Protoporphyrin IX dimethyl ester    
   CAS Registry Number:       5522-66-7    
   Formula:       C36H38N4O4    
   EINECS Number:       226-870-3    
   Chemical Family:       porphine (porphyrin) ligand    
   Synonym:       None    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       5522-66-7       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       No particular hazard associated with this material.    
   Primary Routes of Exposure:       Ingestion, inhalation    
   Eye Contact:       May cause slight to mild irritation of the eyes.    
   Skin Contact:       May cause slight to mild irritation of the skin.    
   Inhalation:       May be irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No specific information is available on the physiological effects of ingestion.    
   Acute Health Affects:       May be 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:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, dry powder or foam    
   If this material 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 toxic organic 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 away from heat and direct sunlight.    

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:       Material may form a fine dust. If possible, 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:       Material may form a fine dust. If possible, handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       purple xtl.    
   Molecular Weight:       590.73    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       not applicable    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable solid    
   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 available    
   Mutagenic Effects:       No data available    
   Tetratogenic Effects:       No data available    

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:       Listed in the TSCA inventory.    
   SARA (Title 313):       Not reportable under SARA Title 313    
   Second Ingredient:       none    


SECTION 16 - ADDITIONAL INFORMATION
N/A

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):5.3

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:10

5.互变异构体数量:1001

6.拓扑分子极性表面积110

7.重原子数量:44

8.表面电荷:0

9.复杂度:1040

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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