3H-Pyrido[3,4-b]indole,4,9-dihydro-7-methoxy-1-methyl-, hydrochloride, hydrate (1:1:2)

物化性质

熔点：

232-240 °C

沸点：

426.4ºC at 760 mmHg

闪点：

211.7ºC

存储条件/存储方法：

-20℃ 避光，阴凉干燥处，密封保存

稳定性相关：

常温常压下稳定

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）：232-240

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

熔点：

232-240 °C

沸点：

426.4ºC at 760 mmHg

闪点：

211.7ºC

存储条件/存储方法：

-20℃ 避光，阴凉干燥处，密封保存

稳定性相关：

常温常压下稳定

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）：232-240

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

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

MG8750000

CHEMICAL NAME :

Harmaline, hydrochloride, dihydrate

CAS REGISTRY NUMBER :

6027-98-1

LAST UPDATED :

199106

DATA ITEMS CITED :

5

MOLECULAR FORMULA :

C13-H14-N2-O.Cl-H.2H2-O

MOLECULAR WEIGHT :

286.79

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

120 mg/kg

TOXIC EFFECTS :

Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

TRSEAO Transactions of the Royal Society of Edinburgh. (Edinburgh, Scotland) V.1-70, 1783-1979. Volume(issue)/page/year: 47,245,1909

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Mammal - cat

DOSE/DURATION :

100 mg/kg

TOXIC EFFECTS :

Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

TRSEAO Transactions of the Royal Society of Edinburgh. (Edinburgh, Scotland) V.1-70, 1783-1979. Volume(issue)/page/year: 47,245,1909

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

100 mg/kg

TOXIC EFFECTS :

Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

TRSEAO Transactions of the Royal Society of Edinburgh. (Edinburgh, Scotland) V.1-70, 1783-1979. Volume(issue)/page/year: 47,245,1909

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - guinea pig

DOSE/DURATION :

100 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

TRSEAO Transactions of the Royal Society of Edinburgh. (Edinburgh, Scotland) V.1-70, 1783-1979. Volume(issue)/page/year: 47,245,1909

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Amphibian - frog

DOSE/DURATION :

250 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

TRSEAO Transactions of the Royal Society of Edinburgh. (Edinburgh, Scotland) V.1-70, 1783-1979. Volume(issue)/page/year: 47,245,1909

毒理学数据：

急性毒性：

1.小鼠皮下最低毒剂LDLo：120mg/kg，周围神经和感觉-弛缓性麻痹不麻醉（通常是神经肌肉阻滞）行为-惊厥或癫痫阈值的影响肺部，胸部或呼吸-呼吸困难。

2.哺乳动物猫皮下最低毒剂LDLo：100mg/kg，周围神经和感觉-弛缓性麻痹不麻醉（通常是神经肌肉阻滞）行为-惊厥或癫痫阈值的影响肺部，胸部或呼吸-呼吸困难。

3.小兔皮下最低毒剂LDLo：100mg/kg，周围神经和感觉-弛缓性麻痹不麻醉（通常是神经肌肉阻滞）行为-惊厥或癫痫阈值的影响肺部，胸部或呼吸-呼吸困难。

4.豚鼠皮下最低毒剂LDLo：100mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。

5.两栖类动物—青蛙皮下最低毒剂LDLo：250mg/kg，毒性作用的描述没有报告除此以外的其他致死剂量值。

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境.

MSDS

Name:	Harmaline hydrochloride dihydrate Material Safety Data Sheet
Synonym:	None listed
CAS:	6027-98-1

Section 1 - Chemical Product   MSDS Name:Harmaline hydrochloride dihydrate Material Safety Data Sheet
Synonym:None listed
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
6027-98-1	Harmaline hydrochloride dihydrate	99	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Exposure to high concentrations may cause central nervous system depression.
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 not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
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 carbon dioxide, dry chemical powder or water spray.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Wash area with soap and water. Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
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# 6027-98-1: 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: Powder
Color: yellow
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 239.00 - 240.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Moderately Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C13H14N2O.HCl.2H2O
Molecular Weight: 286.76
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6027-98-1: MG8750000 LD50/LC50:
Not available.
Carcinogenicity:
Harmaline hydrochloride dihydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray.
WGK (Water Danger/Protection)
CAS# 6027-98-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6027-98-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6027-98-1 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据

中国海关编码：2933990090

概述：

2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

摘要/Summary：

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:4

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:5

6.拓扑分子极性表面积35.6

7.重原子数量:19

8.表面电荷:0

9.复杂度:504

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

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