3,7-二氢-6-[4-[2-[N’-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮

3,7-二氢-6-[4-[2-[N’-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮 基本信息
CAS号 133118-06-6 分子式 C36H29N5O7S
分子量 675.71000 精确质量  675.17900
PSA  207.73000 LogP  6.22260

基本信息 展开↓

CAS号:
133118-06-6
分子式:
C36H29N5O7S
分子量:
675.71000
中文名称:
3,7-二氢-6-[4-[2-[N’-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮
英文名称:
3,7-Dihydro-6-[4-[2-[N-(5-Fluoresceinyl)Thioureido]Ethoxy]Phenyl]-2-Methylimidazo[1,2-a]Pyrazin-3-One
中文别名:
3,7-二氢-6-[4-[2-[N’-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮;
3,7-二氢-6-[4-[2-[N'-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮;
3,7-二氢-6-[4-[2-[N'-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-A]并吡嗪-3-酮[化学发光试剂];
3,7-二氢-6-[4-[2-[N'-(5-荧光素)硫脲基]乙氧基]苯基]-2-甲基咪唑[1.2-a]并吡嗪-3-酮;
FCLA 自由酸[化学发光试剂]
英文别名:
3,7-Dihydro-6-[4-[2-[N-(5-Fluoresceinyl)Thioureido]Ethoxy]Phenyl]-2-Methylimidazo[1,2-a]Pyrazin-3-One;
FCLA Free Acid;
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[4-(2-methyl-3-oxo-7H-imidazo[1,2-a]pyrazin-6-yl)phenoxy]ethylcarbamothioylamino]benzoic acid
精确分子量/精确质量:
675.17900
极性分子表面积/PSA:
207.73000
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。

物化性质展开↓

折射率:
1.742
存储条件/存储方法:

密封、冷藏保存

其它信息:

1.        性状:未确定

2.         密度(g/mL,20):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,KPa):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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name        FCLA, Free Acid,    
    [Chemiluminescence Reagent]
    Portland OR
    Synonym        Thiourea,    
    N-[2-[4-(3,7-dihydro-2-methyl-3-oxoimidazo[1,2-a]pyrazin-
    6-yl)phenoxy]ethyl]-N'-(3',6'-dihydroxy-3-
    oxospiro[isobenzofuran-1(3H), 9'-[9H]xanthen]-5-yl)- (9CI)
    Chemical Formula        C36H27N5O7S    
    CAS Number        133118-06-6    

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    Min. 90.0 Not available.        Not available.    
    FCLA, Free Acid,        133118-06-6    
    [Chemiluminescence Reagent]
    (Tit.)

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    Inhalation        If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the
    toxic material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    Flammability        May be combustible at high temperature.        Auto-Ignition    
    Flash Points        Flammable Limits    
    Not available.        Not available.    
    Combustion Products
    These products are toxic carbon oxides (CO, CO 2), nitrogen oxides (NO, NO2), sulfur oxides (SOx).
    Fire Hazards
    Not available.
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    FCLA, Free Acid,
    [Chemiluminescence Reagent]

Section VI.        Accidental Release Measures    
    Spill Cleanup
    Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    Instructions
    disposal.

Section VII. Handling and Storage
    REFRIGERATE. Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and
    Handling and Storage
    store in a dry, cool place. Avoid excessive heat and light. Do not breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult    
    a specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Solid. (Reddish-Yellow Powder.)        Very slightly soluble in water.    
    Not available.
    Specific Gravity
    Molecular Weight        673.69        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not applicable.    
    Melting Point        228°C (442.4°F) (Decomp.)        Vapor Density        Not available.    
    Not available.        Volatility        Not available.    
    Refractive Index
    Critical Temperature        Odor        Not available.    
    Not available.
    Not available.        Not available.    
    Viscosity        Taste    

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability
    Avoid excessive heat and light.
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Routes of Exposure        Eye Contact. Ingestion. Inhalation.    
    Not available.
    Toxicity Data
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Toxic Effects
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Continued on Next Page
    FCLA, Free Acid,
    [Chemiluminescence Reagent]

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    

Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a    
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    PIN Number        Not applicable.    
    Proper Shipping Name
    Not applicable.
    Packing Group (PG)        Not applicable.    
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not available.    
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        Not available.    


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:180.73

2、摩尔体积(cm3/mol):445.9

3、等张比容(90.2K):1263.6

4、表面张力(dyne/cm):64.4

5、介电常数:无可用的

6、极化率(10-24cm3):71.64

7、单一同位素质量:675.178768 Da

8、标称质量:675 Da

9、平均质量:675.7098 Da

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:5

3.氢键受体数量:10

4.可旋转化学键数量:8

5.互变异构体数量:114

6.拓扑分子极性表面积194

7.重原子数量:49

8.表面电荷:0

9.复杂度:1590

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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