根皮苷

根皮苷 基本信息
CAS号 60-81-1 分子式 C21H24O10
分子量 436.40900 精确质量  436.13700
PSA  177.14000 LogP  -0.20240

等价的CAS号:

60-81-1,6426-09-1,40816-73-7,130549-93-8,138665-98-2

基本信息 展开↓

CAS号:
60-81-1
3D弹球模型:
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分子式:
C21H24O10
分子量:
436.40900
中文名称:
根皮苷
英文名称:
phlorizin
中文别名:
根皮苷;
果树根皮精;
1-(2-(Β-D-吡喃葡萄糖氧基)-4,6-二羟基苯基)-3-(4-羟基苯基)-丙酮;
1-(2-(beta-D-吡喃葡萄糖氧基)-4,6-二羟基苯基)-3-(4-羟基苯基)-丙酮;
1-[2-(beta-D-吡喃葡萄糖基氧基)-4,6-二羟基苯基]-3-(4-羟基苯基)-1-丙酮;
根皮甙;
根皮甙,1-(2-(β-D-吡喃葡萄糖氧基)-4,6-二羟基苯基)-3-(4-羟基苯基)-丙酮
英文别名:
phlorizin;
Phlorrhizen;
PHLORIDZIN;
phlorizoside;
Phlorizin;
phlorhizin;
phloridzosid;
Floridzin;
phloridzine;
phlorrhizin;
phloretin 2'-O-glucoside
精确分子量/精确质量:
436.13700
极性分子表面积/PSA:
177.14000
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:
MFCD00149438
EINECS:
200-487-1
PubChem:
24898413
BRN:
66621
InChI:
InChI=1/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

生产制备方法及用途展开↓

制备方法


用于生化检验。

用途简介


用途


用于生化检验。

物化性质展开↓

外观与性状:
淡黄色粉末
密度:
1.555 g/cm3
熔点:
113-114 °C(lit.)
沸点:
770ºC at 760 mmHg
闪点:
270.7ºC
折射率:
-54 ° (C=3.2, 95% EtOH)
存储条件/存储方法:

本品应密封阴凉干燥保存。

其它信息:

1.       性状:白色轻质细长针状小结晶,味先甜而后苦

2.       密度(g/mL,25/4℃):1.4298g/cm3

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):109

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:能溶于热水、乙醇、甲醇、戊醇、丙酮、乙酸乙酯、吡啶、冰乙酸等,不溶于醚、氯仿和苯。

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
UC2080000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 123-08-0

    对羟基苯甲醛

  • 60-81-1

    根皮苷

  • 23711-00-4

    4H-1-Benzopyran-4-one,5-(b-D-glucopyranosyloxy)-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-

  • 60-81-1

    根皮苷

  • 4547-85-7

    phlorizin chalcone

  • 60-81-1

    根皮苷

化学图谱

  1. 根皮苷红外图谱(IR1)

  2. 根皮苷红外图谱(IR2)

  3. 根皮苷核磁图(13CNMR)

  4. 根皮苷核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UC2080000
CHEMICAL NAME :
1-Propanone, 1-(2-(beta-D-glucopyranosyloxy)-4,6-dihydroxyphenyl)- 3-(4-hydroxyphenyl)-
CAS REGISTRY NUMBER :
60-81-1
LAST UPDATED :
199512
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C21-H24-O10
MOLECULAR WEIGHT :
436.45
WISWESSER LINE NOTATION :
T6OTJ B1Q CQ DQ EQ FOR CQ EQ BV2R DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 6,226,1954 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
600 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
85DJA5 "Malformations Congenitales des Mammiferes," Tuchmann-Duplessis, H., Paris, Masson et Cie, 1971 Volume(issue)/page/year: -,95,1971
毒理学数据:

1、急性毒性:小鼠腹腔LD>500mg/kg
2、繁殖毒性: 雌性大鼠腹腔TDLo600mg/kg8天后受孕

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name Phlorizin
    Portland OR
    Synonym        Phloridzin    
    Chemical Formula        C21H24O10•2H2O    
    CAS Number        60-81-1    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Phlorizin        60-81-1        Min. 97.0 (T) Not available.        Mouse LD (intraperitoneal)    
    >500mg/kg

Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always 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: Reproductive: rat (intraperitoneal) 600mg/kg. Duration: female 8 days of pregnancy.
    Effects on fertility- Post-implantation mortality.
    There is no known effect from chronic exposure to this product. 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. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping    
    eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
    15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with    
    running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
    may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
    Wash any contaminated clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If    
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    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, administer artificial respiration.
    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. Seek immediate medical attention and, if possible,
    show the chemical label. Treat symptomatically and supportively.

Section V.        Fire and Explosion Data    
    Auto-Ignition        Not available.    
    Flammability        May be combustible at high temperature.    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products
    These products are toxic carbon oxides (CO, CO 2).
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Continued on Next Page
    Phlorizin

Section VI.        Accidental Release Measures    
    Spill Cleanup        Irritating material.    
    Instructions        In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. 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
    disposal.

Section VII. Handling and Storage
    IRRITANT. Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the
    Handling and Storage
    container and 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. Be sure to use a MSHA/NIOSH approved respirator or    
    equivalent. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this product.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solubility
    Physical state @ 20°C        Yellow powder.        1g dissolves in water @ 22°C, 64mL water    
    @ 60°C, 22mL water @ 70°C.
    Not available.        Freely soluble in boiling water, in about 4    
    Specific Gravity
    parts alcohol, methanol, amyl alcohol,
    acetone, ethyl acetate, pyridine, aniline.
    Practically insoluble in ether, chloroform
    and benzene.
    Molecular Weight        Partition Coefficient    
    436.41 (Anh)        Not available.    
    Boiling Point        Vapor Pressure    
    Not available.        Not available.    
    Melting Point        110°C (230°F)        Vapor Density        Not available.    
    Refractive Index        Not available.        Volatility        Not available.    
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Sweet with biter aftertaste.    

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

Section XI. Toxicological Information
    RTECS Number        UC2080000    
    Eye contact. Ingestion. Inhalation. Skin contact.
    Routes of Exposure
    Toxicity Data        Mouse LD (intraperitoneal) >500mg/kg    
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Reproductive: rat (intraperitoneal) 600mg/kg. Duration: female 8 days of pregnancy.
    Effects on fertility- Post-implantation mortality.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    Acute Toxic Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always wear proper protective equipment when
    handling this compound.
    Continued on Next Page
    Phlorizin

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

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
    Waste Disposal
    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).    
    Not applicable.
    PIN Number
    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) 200-487-1
    EEC Risk Statements        R36/37/38- Irritating to eyes, respiratory system and skin.    


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:106.75

2、   摩尔体积(m3/mol):280.5

3、   等张比容(90.2K):839.3

4、   表面张力(dyne/cm):80.1

5、   极化率10-24cm3):42.32

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:7

3.氢键受体数量:10

4.可旋转化学键数量:7

5.互变异构体数量:42

6.拓扑分子极性表面积177

7.重原子数量:31

8.表面电荷:0

9.复杂度:581

10.同位素原子数量:0

11.确定原子立构中心数量:5

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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