4-氨基吡唑嘧啶

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 结构与计算化学
  • 表征图谱

4-氨基吡唑嘧啶 基本信息

中文名称:
4-氨基吡唑嘧啶 
中文别名:
4-氨基吡唑嘧啶;
4-氨基-1H-吡咯[3,4-D]嘧啶;
6-氯-1,3-二甲基-2,4(1H,3H)-嘧啶二酮;
4-氨基吡唑[3,4-d]嘧啶;
5-三氟甲基-2,4-二氯-尿嘧啶;
1,3-二甲基-6-氨基尿嘧啶;
5-氯-2,6-二甲基环己胺-4-烯-1,3-二酮 
英文名称:
4H-Pyrazolo[3,4-d]pyrimidin-4-amine
英文别名:
7-Deaza-8-aza-adenine;
Aminopyrazolodpyrimidine;
Einecs 243-691-6;
ADENINE ANTIMETABOLITE 
CAS No.:
20289-44-5
分 子 式:
C5H5N5
分 子 量:
135.13
精确分子量:
221.09100
PSA:
95.92000
MDL:
MFCD00005688
EINECS:
243-691-6
风险术语:
R23/24/25R36/37/38
安全术语:
S22S26S45S36/S37/S39
分子结构式:
SDS:
查看

4-氨基吡唑嘧啶 物化性质

外观与性状:
白色至棕色粉末,晶体,结晶粉末和/或大块
密度:
1.612 g/cm3
熔点:
>325ºC(lit.)
沸点:
431.1ºC at 760 mmHg
闪点:
244.4ºC
折射率:
1.954
蒸汽压:
0.00118mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封

放入紧密的贮藏器内,储存在阴凉,干燥的地方

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):>325

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

4-氨基吡唑嘧啶 安全信息

包装等级:
III
风险类别:
6.1(b)
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R25
安全说明:
26-36/37/39-45-22
RTECS号:
UR0717000
安全标志:
S22:不要吸入粉尘。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
T: Toxic;

4-氨基吡唑嘧啶 MSDS

  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      4-Aminopyrazolo[3,4-d]pyrimidine    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H301:        Toxic if swallowed    
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    P301+P310:        IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing

Section 3. Composition/information on ingredients.
    Ingredient name:        4-Aminopyrazolo[3,4-d]pyrimidine    
    CAS number:        20289-44-5    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels, refrigerated.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Not specified
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C5H5N5    
    Molecular weight:        135.1    

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    UN Number:        UN2811 Class: 6.1 Packing group: III    
    Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. (4-Aminopyrazolo[3,4-d]pyrimidine)

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-氨基吡唑嘧啶 分子结构与计算化学数据

分子结构数据

五、分子性质数据:

1、   摩尔折射率:37.03

2、   摩尔体积(m3/mol)83.8

3、   等张比容(90.2K)278.9

4、   表面张力(dyne/cm)122.7

5、   极化率(10-24cm3)14.68

计算化学数据

1、 疏水参数计算参考值(XlogP:-1

2、 氢键供体数量:1

3、 氢键受体数量:5

4、 可旋转化学键数量:0

5、 互变异构体数量:

6、 拓扑分子极性表面积(TPSA:75.5

7、 重原子数量:10

8、 表面电荷:0

9、 复杂度:272

10、 同位素原子数量:0

11、 确定原子立构中心数量:1

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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