4-溴-A23187

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

4-溴-A23187 基本信息

中文名称:
4-溴-A23187 
中文别名:
4-溴-A23187 
英文名称:
4-Benzoxazolecarboxylicacid,2-[[(2R,3R,6S,8S,9R,11R)-8-[(1S)-2-(4-bromo-1H-pyrrol-2-yl)-1-methyl-2-oxoethyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-5-(methylamino)-,[6S-[6a(2S*,3S*),8b(R*),9b,11a]]- (9CI)
英文别名:
6-bromo-5-(methylamino)-2-[[3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid;
4-Benzoxazolecarboxylicacid,2-[[(2R,3R,6S,8S,9R,11R)-8-[(1S)-2-(4-bromo-1H-pyrrol-2-yl)-1-methyl-2-oxoethyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-5-(methylamino)-,[6S-[6a(2S*,3S*),8b(R*),9b,11a]]- (9CI) 
CAS No.:
76455-82-8
分 子 式:
C29H36BrN3O6
分 子 量:
602.52
精确分子量:
601.17900
PSA:
126.68000
风险术语:
20/21/22-36/37/38
分子结构式:
SDS:
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4-溴-A23187 物化性质

外观与性状:
黄色固体
熔点:
96ºC
沸点:
747.4ºC at 760mmHg
闪点:
405.8ºC
其它信息:

1.       性状:。

2.       密度(g/mL,25/4):

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC,常压):

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:。

4-溴-A23187 安全信息

危险类别码:
R20/21/22
安全说明:
26-36/37/39
危险标志:
Xn: Harmful;

4-溴-A23187 MSDS

Name: A23187 4-Bromo Material Safety Data Sheet
Synonym: 4-Bromo-A23187; 4-Bromocalcimycin; 4-Bromo-Antibiotic A23187
CAS: 76455-82-8
Section 1 - Chemical Product   MSDS Name:A23187 4-Bromo Material Safety Data Sheet
Synonym:4-Bromo-A23187; 4-Bromocalcimycin; 4-Bromo-Antibiotic A23187

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
76455-82-8 4-Bromocalcimycin 100 unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Cancer suspect agent.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May be harmful if absorbed through the skin.
Ingestion:
The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with 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:

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.
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. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
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# 76455-82-8: 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: Powder
Color: yellow
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 96 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C29H36BrN3O6
Molecular Weight: 602.50

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
High temperatures, light, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong acids, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 76455-82-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromocalcimycin - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 76455-82-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 76455-82-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 76455-82-8 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-溴-A23187 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):6.6

2.氢键供体数量:3

3.氢键受体数量:8

4.可旋转化学键数量:7

5.互变异构体数量:72

6.拓扑分子极性表面积127

7.重原子数量:39

8.表面电荷:0

9.复杂度:910

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:7

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:1

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