Scopolamine hydrobromide trihydrate | 114-49-8

• 物质功能分类: 原料药 - 神经系统用药 - 拟胆碱药
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: Scopolamine hydrobromide trihydrate
• 英文别名: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
• CAS: 114-49-8；6533-68-2
• 化学式: C17H28BrNO7
• 分子量: 438.3
• InChiKey: LACQPOBCQQPVIT-CQPQIMGBSA-N

物化性质

• 熔点：
  195-199 °C (dry matter)(lit.)
• 比旋光度：
  D25 -24 to -26° (c = 5, calculated on anhydrous basis)
• 溶解度：
  H2O:50 mg/mL
• 物理描述：
  Scopolamine hydrobromide trihydrate appears as white orthorhombic sphenoidal crystals from water. pH of 0.05 molar solution: 5.85. (NTP, 1992)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.98
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  65.3
• 氢给体数：
  5
• 氢受体数：
  8

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36
• 危险类别码：
  R22
• WGK Germany：
  3
• 海关编码：
  2939800000
• 危险品运输编号：
  UN 1544 6.1/PG 1
• RTECS号：
  YM4550000

SDS

Name:	Scopolamine Hydrobromide Trihydrate 99.0-101.0% (On The Anhydrous Material Safety Data Sheet
Synonym:	Atroscine Hydrobromide; Hyoscine Hydrobromide
CAS:	6533-68-2

Section 1 - Chemical Product MSDS Name:Scopolamine Hydrobromide Trihydrate 99.0-101.0% (On The Anhydrous Material Safety Data Sheet
Synonym:Atroscine Hydrobromide; Hyoscine Hydrobromide

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6533-68-2	Scopolamine Hydrobromide Trihydrate	98%	unlisted

Hazard Symbols: T+
Risk Phrases: 26/27/28

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Very toxic by inhalation, in contact with skin and if swallowed.Hygroscopic (absorbs moisture from the air).Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May cause liver and kidney damage. May cause cardiac disturbances. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, and death. May cause central nervous system depression.
Inhalation:
May cause respiratory tract irritation. May cause methemoglobinemia, cyanosis (bluish discoloration of skin due to deficient oxygenation of the blood), convulsions, tachycardia, dyspnea (labored breathing), and death. May cause liver and kidney damage. May cause cardiac abnormalities. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
May cause liver and kidney damage. May cause methemoglobinemia, which is characterized by chocolate-brown colored blood, headache, weakness, dizziness, breath shortness, cyanosis (bluish skin due to deficient oxygenation of blood), rapid heart rate, unconsciousness and possible death.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
For methemoglobinemia, administer oxygen alone or with Methylene Blue depending on the methemoglobin concentration in the blood.
Antidote: Methylene blue, alone or in combination with oxygen is indicated as a treatment in nitrite induced methemoglobinemia.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Containers may explode when heated. Non-combustible, substance itself does not burn but may decompose upon heating to produce irritating, corrosive and/or toxic fumes. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray to cool fire-exposed containers. Do NOT get water inside containers. For small fires, use dry chemical, carbon dioxide, or water spray. For large fires, use water spray, fog or regular foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. Store protected from light.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 6533-68-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: colorless or white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 191.00 - 194.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: 700 g/l water (20 c)
Specific Gravity/Density:
Molecular Formula: C17H21NO4.HBr.3H2O
Molecular Weight: 438.30

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, acids, bases, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide, nitrogen.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 6533-68-2: YM4730000 LD50/LC50:
Not available.
Carcinogenicity:
Scopolamine Hydrobromide Trihydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: ALKALOID SALTS, SOLID, N.O.S.*
Hazard Class: 6.1
UN Number: 1544
Packing Group: II
IMO
Shipping Name: ALKALOIDS, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1544
Packing Group: II
RID/ADR
Shipping Name: ALKALOID SALTS, SOLID, N.O.S.
Hazard Class: 6.1
UN Number: 1544
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 26/27/28 Very toxic by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 1 Keep locked up.
S 25 Avoid contact with eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 6533-68-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6533-68-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6533-68-2 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

化学性质
无色透明结晶或白色结晶性粉末，无臭，味苦，在干燥空气中微有风化性。熔点195℃（分解），比旋光度[α]²⁵D -24°--26°(5%，水)。易溶于水，水溶液呈酸性，溶于乙醇，微溶于氯仿，不溶于乙醚。

用途
主要用于生化研究和临床解痉药。东莨菪碱是颠茄中最强烈的生物碱之一，可用于阻断副交感神经，也可用作中枢神经系统制剂。其作用类似颠茄碱，但作用较强且较短暂。适用于麻醉镇痛、止咳、平喘，对晕动病有效，也可用于控制巴金森病的僵硬和震颤。

此外，东莨菪碱还常用于含量测定、鉴定及药理实验等。它是一种毒蕈碱乙酰胆碱(muscarinic acetylcholine)拮抗剂，常用于试验动物中东莨菪碱诱导的记忆缺失。

生产方法
东莨菪碱以洋金花为原料提取得到。中国的中药麻醉剂洋金花制剂源自公元2世纪名医华陀的麻沸散，其有效成分即为东莨菪碱。具体过程是将洋金花粗粉用50℃乙醇渗漉，至渗出液几乎无生物碱为止。渗漉液减压蒸馏回收乙醇，所得浸膏用硫酸提取，提取液加碳酸钠调pH值9-10，再用氯仿提取。提取液蒸馏回收氯仿得总生物碱，然后进行分离、成盐得本品。对洋金花的总收率为0.15%。

另一种生产方法是东莨菪碱与氢溴酸反应生成盐类，并经再结晶精制而成。

类别
有毒物质

毒性分级
中毒

急性毒性
口服-大鼠LD₅₀：1270毫克/公斤；口服-小鼠LD₅₀：1880毫克/公斤

可燃性危险特性
可燃，燃烧时分解产生有毒溴化物和氮氧化物气体

储运特性
库房应低温、通风且干燥保存

灭火剂
水、二氧化碳、干粉、砂土