盐酸士的宁

盐酸士的宁 基本信息
CAS号 5786-96-9 分子式 C23H27ClN2O4
分子量 430.92400 精确质量  430.16600
PSA  51.24000 LogP  2.91460

基本信息 展开↓

CAS号:
5786-96-9
3D弹球模型:
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分子式:
C23H27ClN2O4
分子量:
430.92400
中文名称:
盐酸士的宁
英文名称:
BRUCINE HYDROCHLORIDE
中文别名:
盐酸士的宁;
番木鳖碱盐酸盐
英文别名:
BRUCINE HYDROCHLORIDE;
2-CARBAMIMIDOYL-2-(4-METHOXYPHENYL)DIAZENYL-ACETAMIDE;
Brucin,Hydrochlorid;
BRUCINE HYDROCLORIDE;
2,3-dimethoxy-strychnidin-10-one,monohydrochloride;
2,3-dimethoxy-strychnidin-10-one,hydrochloride;
brucine,hydrochloride;
2,3-dimethoxy-strychnidin-10-onmonohydrochloride;
Dimethoxy strychnine hydrochloride;
brucine chloride
精确分子量/精确质量:
430.16600
极性分子表面积/PSA:
51.24000
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:
The Key: LOAGDNZFQUISCJ-SUJBTXFYSA-N

物化性质展开↓

沸点:
633.7ºC at 760mmHg
闪点:
337.1ºC
折射率:
1.633
存储条件/存储方法:

 常温,避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定,有剧毒

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):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:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38:Irritating to eyes, respiratory system and skin . R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
安全说明:
S26-S37/39
危险标志:
Xi,Xn

合成路线查看所有的合成路线

  • 357-57-3

    番木鳖碱

  • 5786-96-9

    盐酸士的宁

化学图谱

  1. 盐酸士的宁红外图谱(IR1)

  2. 盐酸士的宁红外图谱(IR2)

  3. 盐酸士的宁红外图谱(IR3)

  4. 盐酸士的宁质谱(MS)

  5. 盐酸士的宁核磁图(13CNMR)

  6. 盐酸士的宁核磁图(1HNMR)

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毒理性展开↓

生态数据:

不易燃; 燃烧产生有毒氧化氮, 氯化氢气体

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name Brucine Hydrochloride
    Portland OR
    Synonym        Not available.    
    Chemical Formula        C23H26N2O4•HCl•H2O    
    CAS Number        5786-96-9    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    Brucine Hydrochloride        5786-96-9        --------- Not available.        Not available.    

Section III. Hazards Identification
    Acute Health Effects        Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or    
    death. 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: Not available.
    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.
    If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If
    Inhalation
    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    
    Not available.
    Flammability        May be combustible at high temperature.        Auto-Ignition    
    Flash Points        Flammable Limits    
    Not available.        Not available.    
    Combustion Products
    These products are toxic carbon oxides (CO, CO 2), nitrogen oxides (NO, NO2), halogenated compounds.
    WARNING: Highly toxic HCl gas is produced during combustion.
    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.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
    Continued on Next Page
    Brucine Hydrochloride

Section VI.        Accidental Release Measures    
    Spill Cleanup        Toxic 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
    TOXIC. 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

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
    Physical state @ 20°C        Solid.        Solubility    
    Soluble in water or alcohol.
    Not available.
    Specific Gravity
    Molecular Weight        Partition Coefficient    
    430.93        Not available.    
    Boiling Point        Vapor Pressure    
    Not available.        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Refractive Index        Not available.        Volatility        Not available.    
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    

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 oxidizing agents.

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye contact. Ingestion. Inhalation. Skin contact.
    Routes of Exposure
    Toxicity Data        Not available.    
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    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        Toxic if ingested or inhaled. Avoid prolonged contact with this material. Overexposure may result in serious illness or    
    death. Follow safe industrial hygiene practices and always wear proper protective equipment when handling this
    compound.
    Continued on Next Page
    Brucine Hydrochloride

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

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        DOT CLASS 6.1: Toxic material.    
    PIN Number
    Proper Shipping Name
    Alkaloid salts, solid, n.o.s.
    Packing Group (PG)        I    
    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) Not available.
    EEC Risk Statements        R23/24/25- Toxic by inhalation, in contact with skin and if swallowed.    


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:101.25

2   摩尔体积m3/mol751.2

3   等张比容(90.2K):751.2

4   表面张力dyne/cm67.4

5   极化率10-24cm340.13

计算化学数据


1、   疏水参数计算参考值(XlogP):

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:

6、   拓扑分子极性表面积(TPSA):51.2

7、   重原子数量:30

8、   表面电荷:0

9、   复杂度:785

10、   同位素原子数量:0

11、   确定原子立构中心数量:6

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:2

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