甲磺酸二氢麦角胺

甲磺酸二氢麦角胺 基本信息
CAS号 6190-39-2 分子式 C34H41N5O8S
分子量 679.78300 精确质量 　679.26800
PSA 　180.96000 LogP 　2.87050
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等价的CAS号：

6190-39-2,134526-17-3
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目录
基本信息 物化性质 安全信息 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
6190-39-2
3D弹球模型：
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分子式：
C34H41N5O8S
分子量：
679.78300
中文名称：
甲磺酸二氢麦角胺
英文名称：
dihydroergotamine mesylate
中文别名：
甲磺酸二氢麦角胺;
双氢麦角胺甲磺酸盐;
甲磺双氢麦角胺
英文别名：
dihydroergotamine mesylate;
dihydroergotamine methane sulfonate salt;
dhe45;
Agit;
Morena;
dihydroergotamine methanesulfonate;
Migranal;
Ikaran;
Dihydroergotamine mesylate,9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trionemesylate;
DET MS;
Ergont;
Diergo
精确分子量/精确质量：
679.26800
极性分子表面积/PSA：
180.96000
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：
MFCD00058615
EINECS：
228-235-6
PubChem：
24277913
InChI：
InChI=1/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)

物化性质展开↓

外观与性状：
白色粉末
熔点：
232°C
沸点：
1001.8ºC at 760 mmHg
闪点：
559.7ºC
折射率：
-20 ° (C=0.25, JP Method)
其它信息：

1.       性状：白色粉末。

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：232

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC，0.6mmHg）：未确定

7.       折射率：未确定

8.       闪点（ºF）：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（20ºC）：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：溶于甲醇，21mg/mL

安全信息展开↓

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：
R20/21/22
安全说明：
S36
RTECS号：
KE7920000
安全标志：
S36:穿戴合适的防护服装。
危险标志：
Xn

化学图谱

  1. 甲磺酸二氢麦角胺质谱(MS)

  2. 甲磺酸二氢麦角胺核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KE7920000
CHEMICAL NAME :
Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt)
CAS REGISTRY NUMBER :
6190-39-2
LAST UPDATED :
199509
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C33-H37-N5-O5.C-H4-O3-S
MOLECULAR WEIGHT :
679.86

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,468,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,468,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,328,1982
毒理学数据：

1.        急性毒性：大鼠口服LD50：>2gm/kg；小鼠口服LD50：>2gm/kg；兔子口服LD50：>1gm/kg

MSDS 展开↓

  Dihydroergotamine Mesylate      Revision number: 5    
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Dihydroergotamine Mesylate    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 4    
    Category 4
  Acute toxicity (Dermal)
  Acute toxicity (Inhalation)        Category 4    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        Harmful if swallowed, in contact with skin or if inhaled    
  Precautionary statements:
    Avoid breathing dust/fume/gas/mist/vapours/spray.
  [Prevention]
    Use only outdoors or in a well-ventilated area.
    Do not eat, drink or smoke when using this product.
    Wash hands thoroughly after handling.
    Wear protective gloves and eye/face protection.
  [Response]        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for    
    breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
    IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
    Rinse mouth.
    IF ON SKIN: Gently wash with plenty of soap and water.
    Wash contaminated clothing before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
  [Disposal]        Dispose of contents/container through a waste management company authorized by    
    the local government.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Dihydroergotamine Mesylate    
  Percent:        ....    
    6190-39-2
  CAS Number:
  Synonyms:        Dihydroergotamine Methanesulfonate    
  Dihydroergotamine Mesylate
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Chemical Formula:        C33H37N5O5·CH4O3S    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
    Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
  Ingestion:
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
    Light-sensitive
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
  Dihydroergotamine Mesylate
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Colour:        Very pale red - Pale red    
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        No data available    
    No data available
  Flash point:
  Flammability or explosive
  limits:
  Lower:        No data available    
    No data available
  Upper:
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
    No data available
  [Other solvents]
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides
  products:
Section 11. TOXICOLOGICAL INFORMATION
    orl-rat LD50:>2000 mg/kg
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
  RTECS Number:        KE7920000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with 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.
  Dihydroergotamine Mesylate
Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

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：164.20

2、   摩尔体积（m3/mol）：416.5

3、   等张比容（90.2K）：1236.7

4、   表面张力（dyne/cm）：77.6

5、   极化率（10-24cm3）：65.09

计算化学数据

1、   氢键供体数量：4

2、   氢键受体数量：9

3、   可旋转化学键数量：4

4、   互变异构体数量：2

5、   拓扑分子极性表面积（TPSA）：173

6、   重原子数量：48

7、   表面电荷：0

8、   复杂度：1260

9、   同位素原子数量：0

10、   确定原子立构中心数量： 7

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：2

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