6190-39-2

• 常用中文名：双氢麦角胺甲磺酸盐
• 常用英文名：Dihydro Ergotamine Mesylate
• CAS号：6190-39-2
• 分子式：C₃₄H₄₁N₅O₈S
• 分子量：679.783
• 相关类别： 原料药 循环系统用药 周围血管扩张药
• 发布时间：2018-09-19 05:54:53
• 更新时间：2024-01-02 16:38:43
• Dihydroergotamine甲磺酸盐为麦角生物碱，可作用于偏头疼。

名称

• 中文名: 甲磺酸二氢麦角胺
• 英文名: dihydroergotamine mesylate
• 中文别名: 双氢麦角胺甲磺酸盐; 双氢麦角胺甲磺酸盐; 甲磺双氢麦角胺
• 英文别名: Methansulfonsäure--(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]chinolin-9-carboxamid(1:1); Ikaran; EINECS 228-235-6; dihydroergotamine methane sulfonate salt; Ergotaman, 9,10-dihydro-12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α,10α)-, methanesulfonate (1:1) (salt); dihydroergotamine methanesulfonate; Dihydroergotamine mesylate,9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trionemesylate; Methansulfonsäure--(6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,; (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-ca; dolo[4,3-fg]quinoléine-9-carboxamide (1:1); Agit; Ergont; DET MS; MFCD00058615; (5'α,10α)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (salt); (5'α,10α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman methanesulfonate (1:1); (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxamide methanesulfonate (salt); dhe45; rboxamide methanesulfonate (salt); Diergo; acide méthanesulfonique - (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-méthyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-méthyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoléine-9-carboxamide (1:1); acide méthanesulfonique - (6aR,9R,10aR)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-méthyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-méthyl-4,6,6a,7,8,9,10,10a-octahydroin; Morena; Migranal

物化性质

• 沸点: 1001.8ºC at 760 mmHg
• 熔点: 232°C
• 分子式: C₃₄H₄₁N₅O₈S
• 分子量: 679.783
• 闪点: 559.7ºC
• 精确质量: 679.267578
• PSA: 180.96000
• LogP: 2.87050
• 外观性状: 白色粉末
• 折射率: -20 ° (C=0.25, JP Method)
• 储存条件: Store at RT
• 水溶解性: methanol: 21 mg/mL
• 分子结构:

  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 ^-24cm ³）：65.09

• 计算化学:

  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

• 更多:

  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

生物活性

• 描述: Dihydroergotamine甲磺酸盐为麦角生物碱,可作用于偏头疼。
• 相关类别:
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 5-HT受体
  信号通路 >> 神经信号通路 >> 5-HT受体
  研究领域 >> 神经疾病
• 参考文献:

  [1]. Colman, I., et al., Parenteral dihydroergotamine for acute migraine headache: a systematic review of the literature. Ann Emerg Med, 2005. 45(4): p. 393-401.

  [2]. Saper, J.R., et al., DHE in the pharmacotherapy of migraine: potential for a larger role. Headache, 2006. 46 Suppl 4: p. S212-20.

  [3]. Schaerlinger, B., et al., Agonist actions of dihydroergotamine at 5-HT2B and 5-HT2C receptors and their possible relevance to antimigraine efficacy. Br J Pharmacol, 2003. 140(2): p. 277-84.

MSDS

Dihydroergotamine Mesylate Revision number: 5 SAFETY DATA SHEET Section1. IDENTIFICATION Product name:Dihydroergotamine Mesylate Revision number:5 Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot 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 wordWarning Hazard statementsHarmful 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. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance/mixture:Substance Components:Dihydroergotamine Mesylate Percent:.... 6190-39-2 CAS Number: Synonyms:Dihydroergotamine Methanesulfonate Dihydroergotamine Mesylate Section3. COMPOSITION/INFORMATION ON INGREDIENTS Chemical Formula:C33H37N5O5·CH4O3S Section4. 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. Section5. 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 protectiveWhen extinguishing fire, be sure to wear personal protective equipment. equipment for firefighters: Section6. 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. Section7. 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. Section8. 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 Section9. 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] Section10. 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: Section11. 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 Section12. ECOLOGICAL INFORMATION Ecotoxicity: Fish:No data available Crustacea:No data available Algae:No data available Persistence / degradability: No data available BioaccumulativeNo data available potential(BCF): Mobility in soil Log Pow:No data available Soil adsorption (Koc):No data available Henry's LawNo data available constant(PaM3/mol): Section13. 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 Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations UN-No:Not listed Section15. 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

毒性和生态

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 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

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H312-H332
• 警示性声明: P280
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xn
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S36
• 危险品运输编码: 1544
• WGK德国: 3
• RTECS号: KE7920000
• 包装等级: III
• 危险类别: 6.1(b)

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