硫酸阿托品

硫酸阿托品 基本信息
CAS号 5908-99-6 分子式 C34H50N2O11S
分子量 694.83300 精确质量  694.31400
PSA  191.75000 LogP  4.10130

等价的CAS号:

5908-99-6,55-48-1,300-40-3,620-61-1,1867-24-9,2472-17-5,2623-69-0,14844-27-0

基本信息 展开↓

CAS号:
5908-99-6
3D弹球模型:
立即前往扯扯看
分子式:
C34H50N2O11S
分子量:
694.83300
中文名称:
硫酸阿托品
英文名称:
Atropine sulfate monohydrate
中文别名:
硫酸阿托品;
硫酸DL-莨菪碱
英文别名:
Atropine sulfate monohydrate;
Atropsiol;
racemic anisodamine;
Atropina Solfato;
AtropineSulfat;
atropin sulfate;
Atropt;
TROPINI SULFAS;
atropine sulphate;
Atropinsulfat;
AtropineSulphateGrPuriss;
ATROPINI SULFAS
精确分子量/精确质量:
694.31400
极性分子表面积/PSA:
191.75000
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:
MFCD00074815
EINECS:
200-104-8
BRN:
6109275
InChI:
The Key: VJFQPODMEGSXHC-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


由阿托品成盐而得,除合成法外,也可由茄科植物中含量较多的L-莨菪碱在稀碱性溶液中消旋来制备。1.合成法 阿托品乙醇溶液经活性炭脱色,在冷冻下加硫酸调节pH值为5-6,加入乙醚,冷冻,析出结晶,过滤,用冷冻的乙醇及乙醚各洗1次,干燥,即得硫酸阿托品。2.植物提取法 将唐古特山莨菪根粉碎、过筛,加氨水碱化使pH至10以上,用甲醛酯提取。用20%硫酸将所得的甲醛酯的溶的pH调至3-4,分离。取硫酸溶液,加氨水调pH10以上,用四氯化碳提取,分离。从四氯化碳溶液析出莨菪碱结晶。在莨菪碱的无水乙醇溶液中加2%氢氧化钠的无水乙醇溶液,在室温下完成消旋反应。然后通过二氧化碳,过滤除去碳酸氢钠。向滤液加入20%硫酸的无水乙醇溶液使其成盐,经活性炭脱色,减压回收乙醇后,加丙酮结晶出产品。

合成制备方法


由阿托品成盐而得,除合成法外,也可由茄科植物中含量较多的L-莨菪碱在稀碱性溶液中消旋来制备。1.合成法 阿托品乙醇溶液经活性炭脱色,在冷冻下加硫酸调节pH值为5-6,加入乙醚,冷冻,析出结晶,过滤,用冷冻的乙醇及乙醚各洗1次,干燥,即得硫酸阿托品。2.植物提取法 将唐古特山莨菪根粉碎、过筛,加氨水碱化使pH10以上,用甲醛酯提取。用20%硫酸将所得的甲醛酯的溶的pH调至3-4,分离。取硫酸溶液,加氨水调pH10以上,用四氯化碳提取,分离。从四氯化碳溶液析出莨菪碱结晶。在莨菪碱的无水乙醇溶液中加2%氢氧化钠的无水乙醇溶液,在室温下完成消旋反应。然后通过二氧化碳,过滤除去碳酸氢钠。向滤液加入20%硫酸的无水乙醇溶液使其成盐,经活性炭脱色,减压回收乙醇后,加丙酮结晶出产品。

用途简介


本品为抗胆碱药,能与M胆碱受体结合,用于中毒性休克、血管性疾患、神经痛、眼底视网膜病。

用途


抗胆碱药,能解除平滑肌痉挛、抑制腺体分泌。用于胃与二十二指肠溃疡、胃肠道、肾、胆绞痛,散瞳检查及验光,角膜炎、虹膜睫头体炎和麻醉前给药等,亦用于有机磷杀虫剂的中毒,感染性休克及锑制剂所引起的急性心源性脑缺血综合症等。

物化性质展开↓

外观与性状:
白色粉末
熔点:
189-192 °C (A)(lit.)
沸点:
429.8ºC at 760mmHg
闪点:
213.7ºC
水溶解性:
soluble
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定,无色结晶体或白色结晶体粉末。熔点为190-194℃。其1g晶体能溶于0.4ml水、2.5ml沸醇、5ml醇、2.5ml甘油、420ml氯仿、3000ml乙醚。无臭,有风化性,遇光易变质。味极苦。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):189-192

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↓

包装等级:
II
风险类别:
6.1
海关代码:
29399900
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R26/28;R36/37/38;R43
安全说明:
S23-S45-S36/37/39-S26-S1
RTECS号:
CK2455000
安全标志:
S23:不要吸入蒸汽。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
危险标志:
T+:Verytoxic;

化学图谱

  1. 硫酸阿托品一水红外图谱(IR1)

  2. 硫酸阿托品一水红外图谱(IR2)

  3. 硫酸阿托品一水核磁图(13CNMR)

  4. 硫酸阿托品一水核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

生态数据:

该物质对环境可能有危害,对水体应给予特别注意

 

MSDS 展开↓

Name: Atropine Sulfate Monohydrate 98.5% (Dry Substance) Material Safety Data Sheet
Synonym: None known
CAS: 5908-99-6
Section 1 - Chemical Product   MSDS Name:Atropine Sulfate Monohydrate 98.5% (Dry Substance) Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5908-99-6 Atropine Sulfate Monohydrate 98.5 unlisted
Hazard Symbols: T+
Risk Phrases: 26/28

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Very toxic by inhalation and if swallowed.Light sensitive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause lacrimation (tearing), blurred vision, and photophobia.
Skin:
May cause skin irritation. May cause skin rash and eruptions.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Ingestion of large amounts may cause pain, constipation or diarrhea.
May cause an abrupt rise in body temperature, convulsions, and coma.
Ingestion may cause headache, nausea, and vomiting.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May cause cardiovascular disturbances, hearing abnormalities, central nervous system depression, muscle weakness, and possible death due to respiratory failure.
Chronic:
Exposure to large doses may cause central nervous system depression.

Section 4 - FIRST AID MEASURES
  Eyes: 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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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.

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 light.

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# 5908-99-6: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 189.00 - 192.00 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: soluble
Specific Gravity/Density:
Molecular Formula: C34H46N2O6.H2SO4.H2O
Molecular Weight: 694.85

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5908-99-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Atropine Sulfate Monohydrate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

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

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: ALKALOID SALTS, 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

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T+
Risk Phrases:
R 26/28 Very toxic by inhalation 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# 5908-99-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5908-99-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5908-99-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

计算化学数据


1、   疏水参数计算参考值(XlogP):

1、   疏水参数计算参考值(XlogP):

2、   氢键供体数量:5

3、   氢键受体数量:13

4、   可旋转化学键数量:10

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):75

7、   重原子数量:48

8、   表面电荷:0

9、   复杂度434

10、   同位素原子数量:0

11、   确定原子立构中心数量:4

12、   不确定原子立构中心数量:2

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:4

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