甲磺酸培高利特 | 66104-23-2

• 物质功能分类: 生物化工 - 抑制剂 - 神经信号通路(Neuronal Signaling)
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 甲磺酸培高利特
• 中文别名: 8Β-[(甲硫基)甲基]-6-丙基麦角灵甲基磺酸盐；苯磺酸贝他斯汀
• 英文名称: pergolide mesylate
• 英文别名: 8β-[(methylthio)methyl]-6-n-propylergoline monomethanesulfonate；8β-[(methylsulfanyl)methyl]-6-propylergoline methanesulfonate；8β-[(methylthio)methyl]-6-propylergoline methanesulfonate；pergolide monomesylate；D-6-n-propyl-8β-methylmercaptomethylergoline methanesulfonate；(6Ar,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium;methanesulfonate
• CAS: 66104-23-2
• 化学式: CH₄O₃S*C₁₉H₂₆N₂S
• 分子量: 410.602
• InChiKey: UWCVGPLTGZWHGS-ZORIOUSZSA-N

物化性质

• 熔点：
  252-254°C
• 比旋光度：
  aD20 between -18.0° and -23.0° (c = 10 mg/ml in DMF)
• 溶解度：
  乙醇：可溶2mg/mL
• 碰撞截面：
  177.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
• 稳定性/保质期：
  远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.78
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险品标志：
  T+
• 安全说明：
  S28,S36/37,S45
• 危险类别码：
  R28
• WGK Germany：
  3
• 海关编码：
  2939690000
• 危险品运输编号：
  UN 1544
• RTECS号：
  KE6345000
• 储存条件：
  存放在密封容器内，并置于阴凉、干燥处。请将储存地点远离氧化剂。适宜在-20°C保存。

SDS

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Section 1. Chemical Product and Company Identification
Pergolide Mesylate
Common Name/
Trade Name
Pergolide Mesylate

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Section 4. First Aid Measures
Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least
Eye Contact
15 minutes. Cold water may be used. Get medical attention.
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated
Skin Contact
clothing and shoes. Cover the irritated skin with an emollient. Cold water may be used.Wash clothing before reuse.
Thoroughly clean shoes before reuse. Get medical attention immediately.
Serious Skin Contact Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek immediate
medical attention.
Inhalation If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get
medical attention immediately.
Serious Inhalation Evacuate the victim to a safe area as soon as possible. Loosen tight clothing such as a collar, tie, belt or waistband.
WARNING: It may be hazardous to the person providing aid to give mouth-to-mouth resuscitation when the inhaled
material is toxic, infectious or corrosive. Seek immediate medical attention.
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to
Ingestion
an unconscious person. Loosen tight clothing such as a collar, tie, belt or waistband. Get medical attention
immediately.
Not available.
Serious Ingestion

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Section 5. Fire and Explosion Data
Flammability of the Product May be combustible at high temperature.
Auto-Ignition Temperature Not available.
Not available.
Flash Points
Not available.
Flammable Limits
These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...), sulfur oxides (SO2, SO3...).
Products of Combustion
Fire Hazards in Presence of Slightly flammable to flammable in presence of heat.
Non-flammable in presence of shocks.
Various Substances
Risks of explosion of the product in presence of mechanical impact: Not available.
Explosion Hazards in
Slightly explosive in presence of open flames and sparks.
Presence of Various
Substances
SMALL FIRE: Use DRY chemical powder.
Fire Fighting Media
LARGE FIRE: Use water spray, fog or foam. Do not use water jet.
and Instructions
As with most organic solids, fire is possible at elevated temperatures
Special Remarks on
Fire Hazards
Fine dust dispersed in air in sufficient concentrations, and in the presences of an ignition source is a potential dust
Special Remarks on
explosion hazard.
Explosion Hazards

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Section 6. Accidental Release Measures
Use appropriate tools to put the spilled solid in a convenient waste disposal container.
Small Spill
Poisonous solid.
Large Spill
Stop leak if without risk. Do not get water inside container. Do not touch spilled material. Use water spray to reduce
for assistance on disposal.
Pergolide Mesylate

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Section 7. Handling and Storage
Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not
Precautions
ingest. Do not breathe dust. Wear suitable protective clothing. In case of insufficient ventilation, wear suitable
respiratory equipment. If ingested, seek medical advice immediately and show the container or the label. Avoid
contact with skin and eyes.
Keep container tightly closed. Keep container in a cool, well-ventilated area. Sensitive to light. Store in
Storage
light-resistant containers.

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Section 8. Exposure Controls/Personal Protection
Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below
Engineering Controls
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. Be sure to use an approved/certified respirator or equivalent. Gloves.
Personal Protection in Case Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used to
avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE
of a Large Spill
handling this product.
Not available.
Exposure Limits

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Section 9. Physical and Chemical Properties
Solid. Perceptible odor (Slight.)
Physical state and O dor
appearance
Not available.
Taste
410.64 g/mole
Molecular Weight
White.
Color
Not available.
pH (1% soln/water)
Not available.
Boiling Point
Decomposition temperature: 225°C (437°F)
Melting Point
Not available.
Critical Temperature
Not available.
Specific Gravity
Not applicable.
Vapor Pressure
Not available.
Vapor Density
Not available.
Volatility
Not available.
Odor Threshold
Not available.
Water/Oil Dist. Coeff.
Not available.
Ionicity (in Water)
See solubility in water.
Dispersion Properties
Very slightly soluble in cold water.
Solubility
Soluble in most organic substances
Pergolide Mesylate

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Section 10. Stability and Reactivity Data
The product is stable.
Stability
Not available.
Instability Temperature
Conditions of Instability Excess heat, dust generation, incompatible materials
Incompatibility with various Not available.
substances
Not available.
Corrosivity
Not available.
Special Remarks on
Reactivity
Not available.
Special Remarks on
Corrosivity
Will not occur.
Polymerization

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Section 11. Toxicological Information
Inhalation. Ingestion.
Routes of Entry
Toxicity to Animals Acute oral toxicity (LD50): 8.4 mg/kg [Rat].
Chronic Effects on Humans May cause damage to the following organs: cardiovascular system, central nervous system (CNS).
Very hazardous in case of ingestion, .
Other Toxic Effects on
Humans Hazardous in case of skin contact (irritant), of inhalation (lung irritant).
Not available.
Special Remarks on
Toxicity to Animals
May cause adverse reproductive effects and birth defects (teratogenic)
Special Remarks on
Chronic Effects on Humans
Acute Potential Health Effects:
Special Remarks on other
Skin: Causes skin irritation.
Toxic Effects on Humans
Eyes: Causes eye irritation.
Inhalation: Harmful if inhaled. Causes respiratory tract irritation.
Ingestion: May be fatal if swallowed. Causes gastrointestinal tract irritation with nausea, and vomiting. May also
affect behavior/central nervous system (temor, excitement, hallucinations, aggression, convulsions), metabolsim, and
respiratory system (respiratory stimulation), cardiovascular system, eyes (ptosis, pupillary dilation).
Chronic Potential Health Effects:
Ingestion: Repeated or prolonged ingestion may also affect behavior/central nervous system), blood (red and white
blood cell count), metabolism (weight loss), prostate, ovaries (changes in prostate and ovarian weight).

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Section 12. Ecological Information
Not available.
Ecotoxicity
Not available.
BOD5 and COD
Products of Biodegradation Possibly hazardous short term degradation products are not likely. However, long term degradation products may
arise.
The products of degradation are less toxic than the product itself.
Toxicity of the Products
of Biodegradation
Not available.
Special Remarks on the
Products of Biodegradation
Pergolide Mesylate

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Section 13. Disposal Considerations
Waste must be disposed of in accordance with federal, state and local environmental control
Waste Disposal
regulations.

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Section 14. Transport Information
CLASS 6.1: Poisonous material.
DO T Cl assi fi cati on
UNNA: 2811 : Toxic Solid, Organic, n.o.s. (Pergolide Mesylate) PG: II
Identification
Not available.
Special Provisions for
Transport
DO T (Pi ctograms)

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Section 15. Other Regulatory Information and Pictograms
No products were found.
Federal and State
Regulations
California prop. 65: This product contains the following ingredients for which the State of California has found to
California
cause cancer which would require a warning under the statute: No products were found.
Proposition 65
Warnings
California prop. 65: This product contains the following ingredients for which the State of California has found to
cause birth defects which would require a warning under the statute: No products were found.
Other Regulations OSHA: Hazardous by definition of Hazard Communication Standard (29 CFR 1910.1200).
EINECS: This product is not on the European Inventory of Existing Commercial Chemical Substances.
Canada: Not listed on Canadian Domestic Substance List (DSL) or Canadian Non- Domestic Substance List (NDSL).
China: Not listed on National Inventory.
Japan: Not listed on National Inventory (ENCS).
Korea: Not listed on National Inventory (KECI).
Philippines: Not listed on National Inventory (PICCS).
Australia: Not listed on AICS.
WHMIS (Canada) It has not been classified by the Service du repertoire toxicologique. However, it may fall
Other Classifications
into the CLASS D-1A: Material causing immediate and serious toxic effects (VERY TOXIC).
R26/27/28- Very toxic by inhalation, in S22- Do not breathe dust.
DSCL (EEC)
contact with skin and if swallowed. S26- In case of contact with eyes, rinse
R36/37/38- Irritating to eyes, respiratory immediately with plenty of water and seek
system and skin. medical advice.
R40- Limited evidence of a S36/37/39- Wear suitable protective clothing,
carcinogenic effect. gloves and eye/face protection.
R60- May impair fertility. S38- In case of insufficient ventilation, wear
R63- Possible risk of harm to the unborn suitable respiratory equipment.
child. S45- In case of accident or if you feel unwell,
seek medical advice immediately (show the
label where possible).
HMIS (U.S.A.) Health Hazard 3 National Fire Protection
1 Flammability
1 Association (U.S.A.)
Fire Hazard
3 0 Reactivity
Health
Reactivity
0
Specific hazard
Personal Protection
E
WHMIS (Canada)
(Pictograms)
Pergolide Mesylate
DSCL (Europe)
(Pictograms)
TDG(Canada)
(Pictograms)
ADR (Europe)
(Pictograms)
Protective Equipment
Gloves.
Lab coat.
Dust respirator. Be sure to use an
approved/certified respirator or equivalent.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

Pergolide甲磺酸盐是一种具有抗帕金森病特性的多巴胺受体激动剂。

反应信息

• 作为反应物：
  描述：

  甲磺酸培高利特 在 ruthenium-carbon composite 、 氘 、 盐酸 作用下， 以 重水 、 四氢呋喃 、 水 为溶剂， 60.0 ℃ 、200.0 kPa 条件下， 反应 72.5h， 以94%的产率得到
  参考文献：
  名称：

  钌催化的由硫原子引导的C（sp 3）–H键的氢同位素交换

  摘要：

  我们在此介绍由硫原子控制的C（sp 3）–H活化的第一个例子。基于Ru / C催化的这种转化，我们开发了氢同位素交换反应，用于氘和tri标记复杂分子中硫醚亚结构。

  DOI：

  10.1039/c8cc00653a
• 作为产物：
  描述：

  培高利特 在 甲烷磺酸 作用下， 以 甲醇 为溶剂， 生成 甲磺酸培高利特
  参考文献：
  名称：

  Decyanation of pergolide intermediate

  摘要：

  本发明提供了一种在酒精溶剂中，使用沸点大约在100摄氏度以上的碱金属氢氧化物对多巴胺受体激动剂中间体进行脱氰化的方法，温度范围在大约100摄氏度到175摄氏度之间。

  公开号：

  US04782152A1

文献信息

• 4' SUBSTITUTED COMPOUNDS HAVING 5-HT6 RECEPTOR AFFINITY
  申请人：Dunn Robert

  公开号：US20080318941A1

  公开（公告）日：2008-12-25

  The present disclosure provides compounds having affinity for the 5-HT 6 receptor which are of the formula (I): wherein R 1 , R 2 , R 5 , R 6 , B, D, E, G, Q, x and n are as defined herein. The disclosure also relates to methods of preparing such compounds, compositions containing such compounds, and methods of use thereof.

  本公开提供了具有亲和力的化合物，其对5-HT 6 受体具有亲和力，其化学式为（I）： 其中R1、R2、R5、R6、B、D、E、G、Q、x和n如本文所定义。本公开还涉及制备这种化合物的方法、含有这种化合物的组合物以及使用这些化合物的方法。
• HETEROBICYCLIC COMPOUNDS
  申请人：Amgen Inc.

  公开号：US20130225552A1

  公开（公告）日：2013-08-29

  Heterobicyclic compounds of Formula (I): or a pharmaceutically-acceptable salt, tautomer, or stereoisomer thereof, as defined in the specification, and compositions containing them, and processes for preparing such compounds. Provided herein also are methods of treating disorders or diseases treatable by inhibition of PDE10, such as obesity, non-insulin dependent diabetes, schizophrenia, bipolar disorder, obsessive-compulsive disorder, Huntington's Disease, and the like.

  Formula (I)的杂环化合物： 或其药用可接受的盐、互变异构体或立体异构体，如规范中所定义，并含有它们的组合物，以及制备这种化合物的方法。本文还提供了通过抑制PDE10来治疗由此可治疗的疾病或疾病的方法，如肥胖症、非胰岛素依赖型糖尿病、精神分裂症、躁郁症、强迫症、亨廷顿病等。
• [EN] NAPHTHALENE CARBOXAMIDE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS<br/>[FR] COMPOSÉS DE NAPHTHALÈNE CARBOXAMIDE, MODULATEURS ALLOSTÉRIQUES POSITIFS DU RÉCEPTEUR M1
  申请人：MERCK SHARP & DOHME

  公开号：WO2011149801A1

  公开（公告）日：2011-12-01

  The present invention is directed to naphthalene carboxamide compounds of formula (I) which are M1 receptor positive allosteric modulators and that are useful in the treatment of diseases in which the M1 receptor is involved, such as Alzheimers disease, schizophrenia, pain or sleep disorders. The invention is also directed to pharmaceutical compositions comprising the compounds and to the use of the compounds and compositions in the treatment of diseases mediated by the M1 receptor.

  本发明涉及式(I)的萘甲酰胺化合物，它们是M1受体阳性变构调节剂，可用于治疗M1受体参与的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。该发明还涉及包含这些化合物的药物组合物，以及在治疗由M1受体介导的疾病中使用这些化合物和组合物。
• Amino-substituted heterocycles, compositions thereof, and methods of treatment therewith
  申请人：D'Sidocky Neil R.

  公开号：US20080242694A1

  公开（公告）日：2008-10-02

  Provided herein are Heterocyclic Compounds having the following structure: wherein R 1 , R 2 , X, Y and Z are as defined herein, compositions comprising an effective amount of a Heterocyclic Compound and methods for treating or preventing cancer, inflammatory conditions, immunological conditions, metabolic conditions and conditions treatable or preventable by inhibition of a kinase pathway comprising administering an effective amount of a Heterocyclic Compound to a patient in need thereof.

  本文提供具有以下结构的杂环化合物： 其中R1、R2、X、Y和Z如本文所定义，包含有效量杂环化合物的组合物，以及治疗或预防癌症、炎症性疾病、免疫疾病、代谢性疾病以及通过给予患者需要的有效量杂环化合物来抑制激酶途径治疗或预防的疾病的方法。
• [EN] TRICYCLIC COMPOUNDS AS ALLOSTERIC MODULATORS OF METABOTROPIC GLUTAMATE RECEPTORS<br/>[FR] COMPOSÉS TRICYCLIQUES COMME MODULATEURS ALLOSTÉRIQUES DES RÉCEPTEURS MÉTABOTROPES AU GLUTAMATE
  申请人：MERCK SHARP & DOHME

  公开号：WO2012006760A1

  公开（公告）日：2012-01-19

  The present invention describes and claims compounds of the Structural Formula (I), Structural Formula (II), or Structural Formula (III). In Formula (I), R1, R2, R3 and R3' are -H or methyl, or R3 and R3' taken together form a double bond, or R3' is -H and R2 and R3 taken together form a spiro-cyclopropyl substituent, R4 is -H or -F, and R5 is -H, methyl, -Cl or -Br. In Formula (II), R1 is -H, ethyl-, isopropyl-, cyclopropyl-, methyl- or methoxy-, R4 is -H or -F, and "Y" is: (a) -CH2-; (b) -CR6H-O-CR7R8-, wherein R6, R7, and R8 are independently -H or methyl; (c) -CR6H-N(R9)-CR7R8-, wherein R6, R7, and R8 are independently -H or methyl; (d) -CH2-C(R9)(R10)-C(R7)(R8)-, wherein R7, R8, R9 and R10 are independently -H or -methyl, or both R7 and R8 are -F, R9 and R10 are independently -H or -methyl, or both R9 and R10 are -F, or R9 and R10 taken together are (O=), which together with the carbon to which they are attached forms a carbonyl group.

  本发明描述和声明了结构式（I）、结构式（II）或结构式（III）的化合物。在结构式（I）中，R1、R2、R3和R3'为-H或甲基，或R3和R3'一起形成双键，或R3'为-H且R2和R3一起形成螺环丙基取代基，R4为-H或-F，R5为-H、甲基、-Cl或-Br。在结构式（II）中，R1为-H、乙基、异丙基、环丙基、甲基或甲氧基，R4为-H或-F，“Y”为：（a）-CH2-；（b）-CR6H-O-CR7R8-，其中R6、R7和R8独立地为-H或甲基；（c）-CR6H-N（R9）-CR7R8-，其中R6、R7和R8独立地为-H或甲基；（d）-CH2-C（R9）（R10）-C（R7）（R8）-，其中R7、R8、R9和R10独立地为-H或-甲基，或R7和R8都为-F，R9和R10独立地为-H或-甲基，或R9和R10都为-F，或R9和R10一起为（O=），与它们连接的碳一起形成羰基。