2-硫代-6-氮杂尿苷

2-硫代-6-氮杂尿苷 基本信息
CAS号 27089-56-1 分子式 C8H11N3O5S
分子量 261.25500 精确质量 　261.04200
PSA 　152.69000 LogP 　-2.08760
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目录
基本信息 物化性质 安全信息 化学图谱 毒性 MSDS 结构与计算数据

基本信息 展开↓

CAS号：
27089-56-1
3D弹球模型：
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分子式：
C8H11N3O5S
分子量：
261.25500
中文名称：
2-硫代-6-氮杂尿苷
英文名称：
2-THIO-6-AZAURIDINE
中文别名：
2-硫代-6-氮杂尿苷;
cyclohepta-2,4,6-trienylium tetrafluoroborate;
Tropylium tetrafluoroborate;
2-(6-Hydroxy-3-Oxo-3H-Xanthen-9-Yl)-5-Isothiocyanato-Benzoic Acid;
3',6'-Dihydroxy-5(Or 6)-Isothiocyanatospiro[Isobenzofuran-1(3H),9'-[9H]Xanthen]-3-One;
5-Fluorescein Isothiocyanate, Isomer I;
5-Fluorescein Isothiocyanateisomer;
Fluorescein-5-Isothiocyanate Isomer I;
Fluorescein 5-Isothiocyanate, Isomer 1;
5-Lsothiocyanato Fluorescein;
3',6'-Dihydroxy-5-Isothiocyanato-3H-Spiro[2-Benzofuran-1,9'-Xanthen]-3-One;
5(6)-FITC;
Fluorescein isothiocyanate;
Oxiglutatione;
O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine;
Homoharringtonine;
s1520;
se-1520;
tandix;
INDAPAMID;
Indapamidum;
4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide;
indaparnide;
indapamide;
2,2,4-trimethyl-1,2 dihydroquinoline(polymerized);
Rubber Antioxidant TMQ;
Rubber Antioxidant RD;
ANTIOXIDANT TMQ(RD);
ANTIOXIDANT TMQ;
poly(1,2-dihydro-2,2,4-trimethyl-quinoline);
Isothiazolinones;
5-Choro-2-methyl-4-isothiazolin-3-one/2-methyle-4-iso
英文别名：
2-THIO-6-AZAURIDINE;
6-aza-2-thiouridine;
2-Thio-6-azauridin
精确分子量/精确质量：
261.04200
极性分子表面积/PSA：
152.69000
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：
MFCD00006473
EINECS：
248-218-7
PubChem：
24900124
InChI：
InChI=1/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5-,6-,7-/m1/s1

物化性质展开↓

密度：
2.02g/cm3
熔点：
201-203ºC(lit.)
折射率：
1.827
存储条件/存储方法：

 

密闭于-20 ºC阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

1.       性状：白色至淡黄色

2.       密度（g/mL,25/4℃）：无可用

3.       相对蒸汽密度（g/mL,空气=1）：无可用

4.       熔点（ºC）：201-203

5.       沸点（ºC,常压）：无可用

6.       沸点（ºC,5.2kPa）：无可用

7.       折射率：无可用

8.       闪点（ºC）：无可用

9.       比旋光度（º）：无可用

10.    自燃点或引燃温度（ºC）：无可用

11.    蒸气压（kPa,25ºC）：无可用

12.    饱和蒸气压（kPa,60ºC）：无可用

13.    燃烧热（KJ/mol）：无可用

14.    临界温度（ºC）：无可用

15.    临界压力（KPa）：无可用

16.    油水（辛醇/水）分配系数的对数值：无可用

17.    爆炸上限（%,V/V）：无可用

18.    爆炸下限（%,V/V）：无可用

19.    溶解性：无可用

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单

化学图谱

  1. 2-硫代-6-氮杂尿苷红外图谱(IR1)

  2. 2-硫代-6-氮杂尿苷红外图谱(IR2)

  3. 2-硫代-6-氮杂尿苷质谱(MS)

  4. 2-硫代-6-氮杂尿苷核磁图(13CNMR)

  5. 2-硫代-6-氮杂尿苷核磁图(1HNMR)

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毒理性展开↓

生态数据：

 

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006
    1 - Product and Company Information
    Product Name        2-THIO-6-AZAURIDINE    
    2 - Hazards Identification
    3 - Composition/Information on Ingredients
    Product Name        CAS #        EC no        Annex I    
    Index Number
    2-THIO-6-AZAURIDINE        27089-56-1 248-218-7 None    
    Formula        C8H11N3O5S    
    Molecular Weight 261,2600 AMU
    4 - First Aid Measures
    AFTER INHALATION
    If inhaled, remove to fresh air. If breathing becomes difficult,
    call a physician.
    AFTER SKIN CONTACT
    In case of skin contact, flush with copious amounts of water for
    at least 15 minutes. Remove contaminated clothing and shoes.
    Call a physician.
    AFTER EYE CONTACT
    In case of contact with eyes, flush with copious amounts of
    water for at least 15 minutes. Assure adequate flushing by
    separating the eyelids with fingers. Call a physician.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.
    5 - Fire Fighting Measures
    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    SIGMA        www.molbase.com    
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.
    6 - Accidental Release Measures
    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear protective equipment.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.
    7 - Handling and Storage
    STORAGE
    Store at -20°C
    8 - Exposure Controls / Personal Protection
    ENGINEERING CONTROLS
    Mechanical exhaust required.
    PERSONAL PROTECTIVE EQUIPMENT
    Special Protective Measures: Wear appropriate government approved
    respirator, chemical-resistant gloves, safety goggles, other
    protective clothing.
    9 - Physical and Chemical Properties
    pH N/A
    BP/BP Range        N/A    
    MP/MP Range        201,000. - 203,000 °    
    C.
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient N/A
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/A    
    SIGMA        www.molbase.com    
    10 - Stability and Reactivity
    STABILITY
    Stable: Stable.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides, Sulfur oxides.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur
    11 - Toxicological Information
    ROUTE OF EXPOSURE
    Multiple Routes: May cause irritation. May be harmful by
    inhalation, ingestion, or skin absorption.
    CONDITIONS AGGRAVATED BY EXPOSURE
    The toxicological properties have not been thoroughly
    investigated.
    12 - Ecological Information
    No data available.
    13 - Disposal Considerations
    SUBSTANCE DISPOSAL
    Dissolve or mix the material with a combustible solvent and burn
    in a chemical incinerator equipped with an afterburner and
    scrubber. Observe all federal, state, and local environmental
    regulations.
    14 - Transport Information
    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.
    15 - Regulatory Information
    COUNTRY SPECIFIC INFORMATION
    Germany
    WGK: 3
    Self-Classification
    16 - Other Information
    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    SIGMA        www.molbase.com    
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    SIGMA        www.molbase.com    

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：无可用

2、   摩尔体积（cm3/mol）：无可用       

3、   等张比容（90.2K）：无可用

4、   表面张力（dyne/cm）：无可用

5、   极化率：无可用

计算化学数据

1、   疏水参数计算参考值（XlogP）：-1.5

2、   氢键供体数量：4

3、   氢键受体数量：6

4、   可旋转化学键数量：2

5、   拓扑分子极性表面积（TPSA）：115

6、   重原子数量：17

7、   表面电荷：0

8、   复杂度：376

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：4

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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