阿西维辛

阿西维辛 基本信息
CAS号 42228-92-2 分子式 C5H7ClN2O3
分子量 178.57400 精确质量  178.01500
PSA  84.91000 LogP  -0.12460

等价的CAS号:

42228-92-2,52583-41-2,76898-56-1,80184-13-0,104832-77-1

基本信息 展开↓

CAS号:
42228-92-2
3D弹球模型:
立即前往扯扯看
分子式:
C5H7ClN2O3
分子量:
178.57400
中文名称:
阿西维辛
英文名称:
Acivicin
中文别名:
阿西维辛;
异恶唑醋酸
英文别名:
Acivicin;
ACIA;
Antibiotic AT 125;
Acivicinum;
Acivicino;
AT-125;
(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid;
Acivicine
精确分子量/精确质量:
178.01500
极性分子表面积/PSA:
84.91000
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。
InChI:
The Key: QAWIHIJWNYOLBE-VVJJHMBFSA-N

物化性质展开↓

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(ºC11mm 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

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
危险类别码:
20/21/22
安全说明:
S36
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn

合成路线查看所有的合成路线

  • 80148-34-1

    80148-34-1

  • ~89%

  • 42228-92-2

    阿西维辛

  • 76843-82-8

    erythro-DL-N-chloroacetyl-α-amino-3-chloro-4,5-dihydro-5-isoxazoleacetic acid

  • ~86%

  • 42228-92-2

    阿西维辛

  • 78233-93-9

    (3 -氯-4,5 -二氢-1,2 -恶唑-5 -基)(1,3 -二氧代-1,3 -二氢-2H-异吲哚-2 -基)乙酸

  • +

  • 78-92-2

    仲丁醇

  • ~73%

  • 42228-92-2

    阿西维辛

毒理性展开↓

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 展开↓

    Version 1.2
    Regulation (EC) No 1907/2006

    1 - Product and Company Information

    Product Name        ACIVICIN    

    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 Name        CAS #        EC no        Annex I    
    Index Number
    ACIVICIN        42228-92-2 None        None    
    Formula        C5H7ClN2O3    
    Molecular Weight 178,6000 AMU
    Synonyms        Acivicine *    
    (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.
    SIGMA        www.molbase.com    
    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

    Appearance        Physical State: Solid    
    Property        Value        At Temperature or Pressure    
    pH        N/A    
    BP/BP Range        N/A    
    MP/MP Range        N/A    
    Flash Point        N/A    
    Flammability        N/A    
    Autoignition Temp        N/A    
    Oxidizing Properties        N/A    
    Explosive Properties        N/A    
    Explosion Limits        N/A    
    Vapor Pressure        N/A    
    Partition Coefficient        N/A    
    Viscosity        N/A    
    Vapor Density        N/A    
    Saturated Vapor Conc.        N/A    
    SIGMA        www.molbase.com    
    Evaporation Rate        N/A    
    Bulk Density        N/A    
    Decomposition Temp.        N/A    
    Solvent Content        N/A    
    Water Content        N/A    
    Surface Tension        N/A    
    Conductivity        N/A    
    Miscellaneous Data        N/A    
    Solubility        N/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
    SIGMA        www.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.
    SIGMA        www.molbase.com    


SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

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

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  • 42228-92-2

    阿西维辛

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