间卟啉二甲酯

间卟啉二甲酯 基本信息
CAS号 1263-63-4 分子式 C36H42N4O4
分子量 594.74300 精确质量  594.32100
PSA  108.90000 LogP  4.25190

基本信息 展开↓

CAS号:
1263-63-4
3D弹球模型:
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分子式:
C36H42N4O4
分子量:
594.74300
中文名称:
间卟啉二甲酯
英文名称:
Mesoporphyrin IX dimethyl ester,Dimethyl 8,13-bis(ethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate
中文别名:
间卟啉二甲酯;
中卟啉(Ⅸ)二甲酯
英文别名:
Mesoporphyrin IX dimethyl ester,Dimethyl 8,13-bis(ethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate;
DIMETHYL 7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21 H,23 H-PORPHINE-2,18-DIPROPIONATE;
2,18-Porphinedipropionic acid,7,12-diethyl-3,8,13,17-tetramethyl-,dimethyl ester;
MESOPORPHYRIN IX DIMETHYL ESTER,SYNTHET IC;
DIMETHYL 8,13-BIS(ETHYL)-3,7,12,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPROPIONATE;
Dimethyl 8,13-diethyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionate;
Mesoporphyrin dimethyl ester;
mesoporphyrin-(IX)-dimethylester;
23h-porphine-2,18-dipropanoicacid,7,12-diethyl-3,8,13,17-tetramethyl-21di
精确分子量/精确质量:
594.32100
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。
贝尔斯坦号/MDL:
MFCD00010036
EINECS:
215-030-1
PubChem:
24855639
InChI:
The Key: LUUYUVIPWOKSNM-MFBGAUBSSA-N

物化性质展开↓

密度:
1.171g/cm3
熔点:
215ºC
沸点:
1009.8ºC at 760mmHg
闪点:
564.5ºC
折射率:
1.582
蒸汽压:
0mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

其它信息:

1.       性状:未确定

2.       密度(g/cm3,20):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):215

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,1mmHg):未确定

7.       折射率(n20/D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(mmHg,20ºC):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

安全信息展开↓

安全说明:
S24/25

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 493-90-3

    中卟啉Ⅸ

  • ~82%

  • 1263-63-4

    间卟啉二甲酯

  • 186581-53-3

    重氮甲烷

  • +

  • 493-90-3

    中卟啉Ⅸ

  • 1263-63-4

    间卟啉二甲酯

  • 67-56-1

    甲醇

  • 1263-63-4

    间卟啉二甲酯

  • +

  • 51589-12-9

    dimethyl 3,3'-[7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl]dipropanoate

毒理性展开↓

生态数据:

对是水稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,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:       Mesoporphyrin IX, dimethyl ester, 97%    
   CAS Registry Number:       1263-63-4    
   Formula:       C36H42N4O4    
   EINECS Number:       215-030-1    
   Chemical Family:       porphine (porphyrin) ligand    
   Synonym:       Dimethyl 7,12-diethyl-3,8,13,17-tetramethyl-21H,23H-porphine- 2,18-dipropionate    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       1263-63-4       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:       594.76    
   Melting Point:       215°    
   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 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↓

分子结构数据


1、   摩尔折射率:169.46

2、   摩尔体积m3/mol507.5

3、   等张比容90.2K134.1

4、   表面张力dyne/cm: 48.8

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:67.18

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:6

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:980

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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