H-89二盐酸盐

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

H-89二盐酸盐 基本信息

中文名称:
H-89二盐酸盐 
中文别名:
N-[2-[P-溴苯丙烯盐基氨基]乙基]-5-异喹啉磺酰胺;
N-[2-[[3-(4-溴苯基)-2-丙烯-1-基]氨基]乙基]-5-异喹啉磺酰胺;
H89 DIHCL;
H-89 二盐酸盐;
H-89二盐酸盐 
英文名称:
5-Isoquinolinesulfonamide,N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-
英文别名:
N-[2-(p-Bromocinnamylamino)ethyl]-5-Isoquinoline Sulfonamide;
N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride;
H 89 dihydrochloride,N-[2-[[3-(4-Bromophenyl)-2-propenyl]amino]ethyl]-5-isoquinolinesulfonamidedihydrochloride;
H-89 dihydrochloride 
CAS No.:
127243-85-0
分 子 式:
C20H20BrN3O2S
分 子 量:
519.28
精确分子量:
445.04600
PSA:
79.47000
MDL:
MFCD00214120
InChI:
InChI=1/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H/b3-2+;;
安全术语:
S22S24/25
分子结构式:
SDS:
查看

H-89二盐酸盐 物化性质

外观与性状:
灰白色粉末
密度:
1.436 g/cm3
熔点:
195-200°C
沸点:
639.7 639.7ºC at 760 mmHg at 760 mmHg
闪点:
361.8°C
蒸汽压:
1.95E-18mmHg at 25°C
存储条件/存储方法:

 

密闭于2-8 ºC阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:灰白色粉末

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):195-200

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性: 溶于水,>10mg/mL

H-89二盐酸盐 安全信息

WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S22-S24/25
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

H-89二盐酸盐 毒理性

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。

H-89二盐酸盐 MSDS

Name: H-89.dihydrochloride Material Safety Data Sheet
Synonym: N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide.2HCl
CAS: 127243-85-0
Section 1 - Chemical Product   MSDS Name:H-89.dihydrochloride Material Safety Data Sheet
Synonym:N-[2-(p-Bromocinnamylamino)ethyl]-5-isoquinolinesulfonamide.2HCl

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
127243-85-0 H-89.dihydrochloride 98 unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
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 water spray, dry chemical, carbon dioxide, or chemical 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 breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.)

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# 127243-85-0: 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.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white - white to off-white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 122-128 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Soluble.
Specific Gravity/Density:
Molecular Formula: C20H20BrN3O2S.2HCl
Molecular Weight: 519.0429

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 127243-85-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
H-89.dihydrochloride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 127243-85-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 127243-85-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 127243-85-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

H-89二盐酸盐 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:113.72

2、   摩尔体积(m3/mol):310.7

3、   等张比容(90.2K):853.1

4、   表面张力(dyne/cm):56.8

5、   极化率10-24cm3):45.08

计算化学数据

1、   疏水参数计算参考值(XlogP):3.5

2、   氢键供体数量:2

3、   氢键受体数量:5

4、   可旋转化学键数量:8

5、   拓扑分子极性表面积(TPSA):71.1

6、   重原子数量:27

7、   表面电荷:0

8、   复杂度:570

9、   同位素原子数量:0

10、   确定原子立构中心数量:0

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:1

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:1

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