异嗪皮啶

异嗪皮啶 基本信息
CAS号 486-21-5 分子式 C11H10O5
分子量 222.19400 精确质量  222.05300
PSA  68.90000 LogP  1.51580

基本信息 展开↓

CAS号:
486-21-5
3D弹球模型:
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分子式:
C11H10O5
分子量:
222.19400
中文名称:
异嗪皮啶
英文名称:
7-hydroxy-6,8-dimethoxychromen-2-one
中文别名:
异嗪皮啶;
7-羟基-6,8-二甲氧基苯并吡喃-2-酮
英文别名:
7-hydroxy-6,8-dimethoxychromen-2-one;
7-hydroxy-6,8-dimethoxy-chromen-2-one;
Isofraxidin;
Phytodolor;
6,8-dimethoxy-7-hydroxycoumarin;
7-Hydroxy-6,8-dimethoxy-cumarin;
6,8-Dimethoxyumbelliferone,7-Hydroxy-6,8-dimethoxychromen-2-one,7-Hydroxy-6,8-dimethoxycoumarin;
isoferaxidin;
Umbelliferone,6,8-dimethoxy;
Coumarin,7-hydroxy-6,8-dimethoxy;
7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one;
isofraxidin
精确分子量/精确质量:
222.05300
极性分子表面积/PSA:
68.90000
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。
InChI:
InChI=1/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3

生产制备方法及用途展开↓

制备方法


功能主治:清热解毒、祛风除湿、活血止痛、消肿散结、通经接骨。用于肺炎、阑尾炎、蜂窝组织炎,属热毒壅盛证候者,也用于风湿关节痛、腰腿痛、跌打损伤、骨折,并可用于癌症辅助治疗。

合成制备方法


暂无

用途简介


用途


暂无

物化性质展开↓

密度:
1.69
熔点:
>300 °C(lit.)
沸点:
452.1ºC at 760mmHg
闪点:
183.2ºC
水溶解性:
slightly soluble
折射率:
1.587
蒸汽压:
8.58E-09mmHg at 25°C
存储条件/存储方法:

密封保存,放置于通风、干燥地方,避免于其他氧化物接触。

稳定性相关:

按规格使用和贮存,不会发生分解,避免与氧化物接触

 

其它信息:

1.       性状:未确定

2.       密度(g/ m3,25/4):未确定

3.       相对蒸汽密度(g/cm3,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,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

安全信息展开↓

WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
安全说明:
S23-S28-S28A-S25
RTECS号:
OY2300000
危险标志:
Xn

合成路线查看所有的合成路线

  • 483-91-0

    6,8-Dimethoxy-2-oxo-2H-chromen-7-yl β-D-glucopyranoside

  • 2280-44-6

    D-glucopyranose

  • +

  • 486-21-5

    异嗪皮啶

  • 186581-53-3

    重氮甲烷

  • +

  • 574-84-5

    秦皮素

  • 486-21-5

    异嗪皮啶

  • +

  • 525-21-3

    秦皮素啶

  • 24778-11-8

    7-β-D-glucopyranosyloxy-8-hydroxy-6-methoxycoumarin

  • +

  • 77-78-1

    硫酸二甲酯

  • 486-21-5

    异嗪皮啶

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DJ3100020
CHEMICAL NAME :
2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
CAS REGISTRY NUMBER :
486-21-5
BEILSTEIN REFERENCE NO. :
0202652
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C11-H10-O5

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 18,1330,1968
毒理学数据:

急性毒性:小鼠经静脉LD50>500mg/kg,除致死剂量外无详细说明;

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↓


SECTION 1: Identification of the substance/mixture and of the company/undertaking
  Product identifiers
    Product name        : Isofraxidin    
    REACH No.        : A registration number is not available for this substance as the substance    
    or its uses are exempted from registration, the annual tonnage does not
    require a registration or the registration is envisaged for a later
    registration deadline.
    CAS-No.        : 486-21-5    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

SECTION 2: Hazards identification
  Classification of the substance or mixture
    Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
    This substance is not classified as dangerous according to Directive 67/548/EEC.
  Label elements
    The product does not need to be labelled in accordance with EC directives or respective national laws.
  Other hazards - none

SECTION 3: Composition/information on ingredients
  Substances
    Synonyms        : 6,8-Dimethoxyumbelliferone    
    7-Hydroxy-6,8-dimethoxycoumarin
    7-Hydroxy-6,8-dimethoxychromen-2-one
    Formula        : C11H10O5    
    Molecular Weight        : 222,19 g/mol    
    CAS-No.        : 486-21-5    
    No components need to be disclosed according to the applicable regulations.

SECTION 4: First aid measures
  Description of first aid measures
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration.
  In case of skin contact
    Wash off with soap and plenty of water.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water.
  Most important symptoms and effects, both acute and delayed
    The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
    section 11
  Indication of any immediate medical attention and special treatment needed
    no data available

SECTION 5: Firefighting measures
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

SECTION 6: Accidental release measures
  Personal precautions, protective equipment and emergency procedures
    Avoid dust formation. Avoid breathing vapours, mist or gas.
    For personal protection see section 8.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Sweep up and shovel. Keep in suitable, closed containers for disposal.
  Reference to other sections
    For disposal see section 13.

SECTION 7: Handling and storage
  Precautions for safe handling
    Provide appropriate exhaust ventilation at places where dust is formed.
    For precautions see section 2.2.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Recommended storage temperature: -20 °C
  Specific end use(s)
    Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    General industrial hygiene practice.
  Personal protective equipment
  Eye/face protection
    Use equipment for eye protection tested and approved under appropriate government standards
    such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
    Full contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril® (KCL 740 / Z677272, Size M)
    Splash contact
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: 480 min
    Material tested:Dermatril® (KCL 740 / Z677272, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
    anticipated use by our customers. It should not be construed as offering an approval for any
    specific use scenario.
  Body Protection
    Choose body protection in relation to its type, to the concentration and amount of dangerous
    substances, and to the specific work-place., The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
    use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US) or CEN (EU).
  Control of environmental exposure
    Do not let product enter drains.

SECTION 9: Physical and chemical properties
  Information on basic physical and chemical properties
    a) Appearance        Form: crystalline    
    Colour: light yellow
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        146 - 149 °C    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evapouration rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 1,649
    octanol/water
    p) Auto-ignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

SECTION 10: Stability and reactivity
  Reactivity
    no data available
  Chemical stability
    Stable under recommended storage conditions.
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    In the event of fire: see section 5

SECTION 11: Toxicological information
  Information on toxicological effects
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitisation
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Additional Information
    RTECS: Not available
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.

SECTION 12: Ecological information
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
  Other adverse effects
    no data available

SECTION 13: Disposal considerations
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company.
  Contaminated packaging
    Dispose of as unused product.

SECTION 14: Transport information
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available

SECTION 15: Regulatory information
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    For this product a chemical safety assessment was not carried out

SECTION 16: Other information
  Further information
    Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    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 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. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

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:55.40

2   摩尔体积m3/mol170.2

3   等张比容(90.2K):450.4

4   表面张力dyne/cm49.0

5   极化率10-24cm321.96

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:1

3.氢键受体数量:5

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积65

7.重原子数量:16

8.表面电荷:0

9.复杂度:301

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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