4-氮杂吲哚

4-氮杂吲哚 基本信息
CAS号 272-49-1 分子式 C7H6N2
分子量 118.13600 精确质量 　118.05300
PSA 　28.68000 LogP 　1.56290
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
272-49-1
3D弹球模型：
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分子式：
C7H6N2
分子量：
118.13600
中文名称：
4-氮杂吲哚
英文名称：
1H-pyrrolo[3,2-b]pyridine
中文别名：
4-氮杂吲哚;
4-氮吲哚
英文别名：
1H-pyrrolo[3,2-b]pyridine;
4-AZAINDOLE;
4-azanidole;
PYRROLOPYRIDINE;
1,4-Diazaindene
精确分子量/精确质量：
118.05300
极性分子表面积/PSA：
28.68000
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：
InChI=1/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H

生产制备方法及用途展开↓

制备方法

医药化工中间体。

用途简介

物化性质展开↓

外观与性状：
白色至灰白色结晶粉末
密度：
1.242 g/cm3
熔点：
126-127ºC
沸点：
273.8ºC
闪点：
124.8ºC
折射率：
1.697
蒸汽压：
0.009mmHg at 25°C

安全信息展开↓

海关代码：
29339980
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 24509-73-7

    1-乙酰基-1H-吡咯并[3,2-b]吡啶

  • →

    ~99%

  • 272-49-1

    4-氮杂吲哚

  • 65156-92-5

    N,N-dimethyl-2-(3-nitropyridin-2-yl)ethenamine

  • →

    ~95%

  • 272-49-1

    4-氮杂吲哚

  • 146336-81-4

    146336-81-4

  • →

    ~90%

  • 272-49-1

    4-氮杂吲哚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UY8715000
CHEMICAL NAME :
1H-Pyrrolo(3,2-b)pyridine
CAS REGISTRY NUMBER :
272-49-1
BEILSTEIN REFERENCE NO. :
0109683
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C7-H6-N2
MOLECULAR WEIGHT :
118.15
WISWESSER LINE NOTATION :
T56 BM FNJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
260 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 6,480,1963

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      4-Azaindole    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
Section 3. Composition/information on ingredients.
    Ingredient name:        4-Azaindole    
    CAS number:        272-49-1    
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.
    Store in closed vessels, refrigerated.
    Storage:
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
    Appearance:        Not specified    
    Boiling point:        No data    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C7H6N2    
    Molecular weight:        118.1    
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
    Non-harzardous for air and ground transportation.
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

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:1.1

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积:28.7

7.重原子数量:9

8.表面电荷:0

9.复杂度:103

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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