细胞松弛素B

细胞松弛素B 基本信息
CAS号 14930-96-2 分子式 C29H37NO5
分子量 479.60800 精确质量  479.26700
PSA  95.86000 LogP  3.82090

基本信息 展开↓

CAS号:
14930-96-2
3D弹球模型:
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分子式:
C29H37NO5
分子量:
479.60800
中文名称:
细胞松弛素B
英文名称:
cytochalasin B
中文别名:
细胞松弛素B;
细胞松弛素 B
英文别名:
cytochalasin B;
Cytochalasin B;
CYTOCHALASIN B
精确分子量/精确质量:
479.26700
极性分子表面积/PSA:
95.86000
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:
MFCD00077704
EINECS:
239-000-2
PubChem:
24892890
BRN:
1096207
InChI:
InChI=1/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22+,23+,24?,26?,27-,29-/m1/s

物化性质展开↓

外观与性状:
粉末
密度:
1.2 g/cm3
熔点:
218-223ºC
沸点:
740.6ºC at 760 mmHg
闪点:
401.7ºC
折射率:
1.596
蒸汽压:
4.98E-23mmHg at 25°C
其它信息:

1. 性状:白色粉末

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):218-223

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:不溶于水。

              溶解度:10.3 mg/mL丙酮,35.4 mg/mL乙醇,371 mg/mLDMSO,492 mg/mLDMF(24℃)。 

安全信息展开↓

风险类别:
6.1(a)
危险类别码:
R26/27/28;R63
安全说明:
28-36/37-45
危险标志:
T+: Very toxic;

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RO0205000
CHEMICAL NAME :
2H-Oxacyclotetradec(2,3-d)isoindole-2,18(5H)-dione, 16-benzyl-6,7,8,9,10,12a,13,14,15,15a, 16,17-dodecahydro-5,13-dihydroxy-9,15-dimethyl-14-met hylene-, (E)-(5S,9R,12aS,13S,15S,15aS, 16aS,18aS)-
CAS REGISTRY NUMBER :
14930-96-2
LAST UPDATED :
199612
DATA ITEMS CITED :
18
MOLECULAR FORMULA :
C29-H37-N-O5
MOLECULAR WEIGHT :
479.67
WISWESSER LINE NOTATION :
T56-14- 1A U AXVM GY TVO JU RUTJ D1R& F1 GU1 HQ M1 QQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
11 mg/kg
TOXIC EFFECTS :
Behavioral - ataxia Behavioral - coma Lungs, Thorax, or Respiration - cyanosis
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
30 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1500 ug/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
5 mg/kg
SEX/DURATION :
female 8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - Central Nervous System

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Mammal - species unspecified Bone marrow
DOSE/DURATION :
1 gm/L
REFERENCE :
TSITAQ Tsitologiya. Cytology. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1959- Volume(issue)/page/year: 24,814,1982
毒理学数据:

1、急性毒性:小鼠口经LD5011mg/kg;大鼠LD50 30mg/kg
2.致突变:3 mg/L

MSDS 展开↓

Name: Cytochalasin B 98% (TLC) Material Safety Data Sheet
Synonym: None Known
CAS: 14930-96-2
Section 1 - Chemical Product   MSDS Name:Cytochalasin B 98% (TLC) Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
14930-96-2 Cytochalasin B 98% 239-000-2
Hazard Symbols: T+
Risk Phrases: 26/27/28 40

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Very toxic by inhalation, in contact with skin and if swallowed.
Limited evidence of a carcinogenic effect.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May cause cardiac disturbances. May cause central nervous system depression.
Inhalation:
May cause respiratory tract irritation. May cause cardiac abnormalities. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed. Adverse reproductive effects have been reported in animals. Laboratory experiments have resulted in mutagenic effects.

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.
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. 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. For small fires, use dry chemical, carbon dioxide, or water spray. For large fires, use dry chemical, carbon dioxide, alcohol-resistant foam, or water spray.

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.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Poison room locked/refrigerator.

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# 14930-96-2: 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 minimize contact with skin.
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: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 221.00 - 223.00 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: insoluble
Specific Gravity/Density:
Molecular Formula: C29H37NO5
Molecular Weight: 479.60

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 14930-96-2: RO0205000 LD50/LC50:
Not available.
Carcinogenicity:
Cytochalasin B - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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: 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: T+
Risk Phrases:
R 26/27/28 Very toxic by inhalation, in contact with
skin and if swallowed.
R 40 Limited evidence of a carcinogenic effect.
Safety Phrases:
S 1 Keep locked up.
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# 14930-96-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 14930-96-2 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14930-96-2 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↓

分子结构数据


 

五、分子性质数据:

1、   摩尔折射率:135.03

2、   摩尔体积(m3/mol):396.8

3、   等张比容(90.2K):1072.3

4、   表面张力(dyne/cm):53.3

5、   极化率10-24cm3):53.53

计算化学数据


1、 疏水参数计算参考值(XlogP):3.4

2、 氢键供体数量:3

3、 氢键受体数量:5

4、 可旋转化学键数量:2

5、 互变异构体数量:2

6、 拓扑分子极性表面积(TPSA95.9

7、 重原子数量:35

8、 表面电荷:0

9、 复杂度:859

10、 同位素原子数量:0

11、 确定原子立构中心数量:6

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:2

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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