5-Isoxazoleacetic acid,a-amino-3-chloro-4,5-dihydro-, (aS,5S)-

物化性质

密度：

1.85g/cm3

熔点：

>200ºC (dec.)

沸点：

341.6ºC at 760 mmHg

闪点：

160.4ºC

折射率：

1.663

存储条件/存储方法：

密封、在2 ºC -8 ºC下保存

稳定性相关：

常规情况下不会分解，没有危险反应

其它信息：

1. 性状：未确定

2. 密度（g/mL,25ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）： 未确定

4. 熔点（ºC）：40

5. 沸点（ºC）：未确定

6. 沸点（ºC，11mm hg）：未确定

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（ºC）：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

密度：

1.85g/cm3

熔点：

>200ºC (dec.)

沸点：

341.6ºC at 760 mmHg

闪点：

160.4ºC

折射率：

1.663

存储条件/存储方法：

密封、在2 ºC -8 ºC下保存

稳定性相关：

常规情况下不会分解，没有危险反应

其它信息：

1. 性状：未确定

2. 密度（g/mL,25ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）： 未确定

4. 熔点（ºC）：40

5. 沸点（ºC）：未确定

6. 沸点（ºC，11mm hg）：未确定

7. 折射率：未确定

8. 闪点（ºC）：未确定

9. 比旋光度（ºC）：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 :

NY2103000

CHEMICAL NAME :

5-Isoxazoleacetic acid, 4,5-dihydro-alpha-amino-3-chloro-, (S-(R*,R*))-

CAS REGISTRY NUMBER :

42228-92-2

LAST UPDATED :

199612

DATA ITEMS CITED :

2

MOLECULAR FORMULA :

C5-H7-Cl-N2-O3

MOLECULAR WEIGHT :

178.59

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

Micronucleus test

MUTATION DATA

TYPE OF TEST :

DNA inhibition

TEST SYSTEM :

Bird - chicken Embryo

DOSE/DURATION :

6 umol/L

REFERENCE :

JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 26,633,1983

生态数据：

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。

MSDS

Version 1.2
Regulation (EC) No 1907/2006
1 - Product and Company Information
Product NameACIVICIN
2 - Hazards Identification
SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
Harmful by inhalation, in contact with skin and if swallowed.
3 - Composition/Information on Ingredients
Product NameCAS #EC noAnnex I
Index Number
ACIVICIN42228-92-2 NoneNone
FormulaC5H7ClN2O3
Molecular Weight 178,6000 AMU
SynonymsAcivicine *
(alpha-S,5S)-alpha-Amino-3-chloro-4,5-dihydro-5-i
soxazoleacetic acid * Antibiotic AT 125 * AT 125
*
(S-(R*,R*))-4,5-Dihydro-alpha-amino-3-chloro-5-is
oxazoleacetic acid * NSC-163501 * U 42126
4 - First Aid Measures
AFTER INHALATION
If inhaled, remove to fresh air. If breathing becomes difficult,
call a physician.
AFTER SKIN CONTACT
In case of skin contact, flush with copious amounts of water for
at least 15 minutes. Remove contaminated clothing and shoes.
Call a physician.
AFTER EYE CONTACT
In case of contact with eyes, flush with copious amounts of
water for at least 15 minutes. Assure adequate flushing by
separating the eyelids with fingers. Call a physician.
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AFTER INGESTION
If swallowed, wash out mouth with water provided person is
conscious. Call a physician.
5 - Fire Fighting Measures
EXTINGUISHING MEDIA
Suitable: Water spray. Carbon dioxide, dry chemical powder, or
appropriate foam.
SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
Wear self-contained breathing apparatus and protective clothing
to prevent contact with skin and eyes.
6 - Accidental Release Measures
PROCEDURE(S) OF PERSONAL PRECAUTION(S)
Wear respirator, chemical safety goggles, rubber boots, and
heavy rubber gloves.
METHODS FOR CLEANING UP
Sweep up, place in a bag and hold for waste disposal. Avoid
raising dust. Ventilate area and wash spill site after material
pickup is complete.
7 - Handling and Storage
STORAGE
Store at 2-8°C
8 - Exposure Controls / Personal Protection
ENGINEERING CONTROLS
Mechanical exhaust required.
PERSONAL PROTECTIVE EQUIPMENT
Special Protective Measures: Wear appropriate government approved
respirator, chemical-resistant gloves, safety goggles, other
protective clothing.
9 - Physical and Chemical Properties
AppearancePhysical State: Solid
PropertyValueAt Temperature or Pressure
pHN/A
BP/BP RangeN/A
MP/MP RangeN/A
Flash PointN/A
FlammabilityN/A
Autoignition TempN/A
Oxidizing PropertiesN/A
Explosive PropertiesN/A
Explosion LimitsN/A
Vapor PressureN/A
Partition CoefficientN/A
ViscosityN/A
Vapor DensityN/A
Saturated Vapor Conc.N/A
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Evaporation RateN/A
Bulk DensityN/A
Decomposition Temp.N/A
Solvent ContentN/A
Water ContentN/A
Surface TensionN/A
ConductivityN/A
Miscellaneous DataN/A
SolubilityN/A
10 - Stability and Reactivity
STABILITY
Stable: Stable.
HAZARDOUS DECOMPOSITION PRODUCTS
Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
Nitrogen oxides, Hydrogen chloride gas.
HAZARDOUS POLYMERIZATION
Hazardous Polymerization: Will not occur
11 - Toxicological Information
RTECS NUMBER: NY2103000
SIGNS AND SYMPTOMS OF EXPOSURE
Exposure can cause gastrointestinal disturbances, nausea,
diarrhea, vomiting, myelosuppression, nightmares,
hallucinations, paranoia, hematopoietic toxicity, and adverse
CNS effects. In males, exposure can cause adverse effects on the
reproductive system causing cessation of sperm production and
degeneration of the testicles and of the seminiferous tubules.
ROUTE OF EXPOSURE
Multiple Routes: Harmful if swallowed, inhaled, or absorbed
through skin.
CHRONIC EXPOSURE - MUTAGEN
Mouse
250 MG/KG
Intraperitoneal
Micronucleus test
Chicken
6 UMOL/L
Cell Type: Embryo
DNA inhibition
12 - Ecological Information
No data available.
13 - Disposal Considerations
SUBSTANCE DISPOSAL
Dissolve or mix the material with a combustible solvent and burn
in a chemical incinerator equipped with an afterburner and
scrubber. Observe all federal, state, and local environmental
SIGMAwww.molbase.com
regulations.
14 - Transport Information
RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.
15 - Regulatory Information
CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
INDICATION OF DANGER: Xn
Harmful.
R-PHRASES: 20/21/22
Harmful by inhalation, in contact with skin and if swallowed.
S-PHRASES: 36
Wear suitable protective clothing.
Caution: Substance not yet fully tested (EU).
COUNTRY SPECIFIC INFORMATION
Germany
WGK: 3
Self-Classification
16 - Other Information
WARRANTY
The above information is believed to be correct but does not
purport to be all inclusive and shall be used only as a guide. The
information in this document is based on the present state of our
knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
SIGMAwww.molbase.com
SECTION 16 - ADDITIONAL INFORMATION
N/A

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）:-2.7

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:2

5.互变异构体数量:2

6.拓扑分子极性表面积84.9

7.重原子数量:11

8.表面电荷:0

9.复杂度:206

10.同位素原子数量:0

11.确定原子立构中心数量:2

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:1