粪卟啉III二盐酸盐

粪卟啉III二盐酸盐 基本信息
CAS号 14643-66-4 分子式 C36H40Cl2N4O8
分子量 727.63100 精确质量  726.22200
PSA  205.50000 LogP  4.69760

基本信息 展开↓

CAS号:
14643-66-4
3D弹球模型:
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分子式:
C36H40Cl2N4O8
分子量:
727.63100
中文名称:
粪卟啉III二盐酸盐
英文名称:
coproporphyrin III
中文别名:
粪卟啉III二盐酸盐;
酚卟啉二盐酸盐
英文别名:
coproporphyrin III;
3,3',3'',3'''-(3,8,13,17-tetramethyl-porphyrin-2,7,12,18-tetrayl)-tetra-propionic acid;
COPROPORPHYRIN III DIHYDROCHLORIDE;
3,3',3'',3'''-(3,8,13,17-Tetramethyl-porphyrin-2,7,12,18-tetrayl)-tetra-propionsaeure;
3,3',3'',3'''-(3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrayl)-tetrakis-propionic acid;
CoproporphyrinIII Dihyrochloride;
2,7,12,18-Tetramethyl-21H,23H-porphyrin-3,8,13,17-tetrapropionic acid;
coproporphyrin;
Coproporphyrin III;
Coproporphyrin dihydrochloride;
coproporphyriniii2HCl;
3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid;
3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,7,12,18-TETRAPROPIONIC ACID DIHYDROCHLORIDE;
Koproporphyrin III;
Coproporphyrin III dihydrochloride,3,8,13,17-Tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropionic acid dihydrochloride
精确分子量/精确质量:
726.22200
极性分子表面积/PSA:
205.50000
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。
InChI:
The Key: JWFCYWSMNRLXLX-UJJXFSCMSA-N

物化性质展开↓

外观与性状:
紫色晶体
密度:
1.366 g/cm3
沸点:
1258ºC at 760 mmHg
闪点:
714.6ºC
折射率:
1.638
蒸汽压:
0mmHg at 25°C
其它信息:

1. 性状:未确定

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):未确定

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:未确定

合成路线查看所有的合成路线

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    2-formyl-3-[2-(methoxycarbonyl)ethyl]-4-methylpyrrole

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    粪卟啉III二盐酸盐

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    3-(2-甲醛-4-甲基吡咯)-丙酸

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    粪卟啉III二盐酸盐

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    3-(2-(hydroxymethyl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

  • 14643-66-4

    粪卟啉III二盐酸盐

  • +

  • 531-14-6

    3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       Coproporphyrin III dihydrochloride    
   CAS Registry Number:       14643-66-4    
   Formula:       C36H38N4O8.2HCl    
   EINECS Number:       none    
   Chemical Family:       porphine (porphyrin) ligand    
   Synonym:       None    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       14643-66-4       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:       727.64    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       none    
   Solubility in Water:       soluble    

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:       Not 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↓

分子结构数据


五、分子性质数据:

1、   摩尔折射率:172.17

2、   摩尔体积(m3/mol):479.0

3、   等张比容(90.2K):1379.6

4、   表面张力(dyne/cm):68.7

5、   极化率10-24cm3):68.25

计算化学数据


1、   疏水参数计算参考值(XlogP):

2、   氢键供体数量:8

3、   氢键受体数量10

4、   可旋转化学键数量:12

5、   互变异构体数量:6

6、   拓扑分子极性表面积(TPSA):207

7、   重原子数量:50

8、   表面电荷:0

9、   复杂度:1170

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:3

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