奥昔卡因

奥昔卡因 基本信息
CAS号 126-27-2 分子式 C28H41N3O3
分子量 467.64300 精确质量  467.31500
PSA  64.09000 LogP  3.24010

基本信息 展开↓

CAS号:
126-27-2
3D弹球模型:
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分子式:
C28H41N3O3
分子量:
467.64300
中文名称:
奥昔卡因
英文名称:
Oxethazaine
中文别名:
奥昔卡因;
2-双(N-甲基-N-苯基叔丁基-氨基甲酰甲基)氨基乙醇;
阿塞赛因
英文别名:
Oxethazaine;
2-[2-hydroxyethyl-[2-[methyl-(2-methyl-1-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide
精确分子量/精确质量:
467.31500
极性分子表面积/PSA:
64.09000
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:
MFCD00079202
EINECS:
204-780-5
PubChem:
24898016
InChI:
The Key: FTLDJPRFCGDUFH-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色粉末
密度:
1.093 g/cm3
熔点:
104-105°C
沸点:
630.4ºC at 760 mmHg
闪点:
335.1ºC
折射率:
1.557
蒸汽压:
9.25E-17mmHg at 25°C
其它信息:

1.熔点():104-105。

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22
安全说明:
S36
RTECS号:
AC3325000
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 26187-18-8

    2-Chloro-N-(1,1-dimethyl-2-phenyl-ethyl)-acetamide

  • +

  • 141-43-5

    乙醇胺

  • 126-27-2

    奥昔卡因

  • 2293-55-2

    2-chloro-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

  • +

  • 141-43-5

    乙醇胺

  • 126-27-2

    奥昔卡因

  • 100-92-5

    美芬丁胺

  • 126-27-2

    奥昔卡因

化学图谱

  1. 奥昔卡因质谱(MS)

  2. 奥昔卡因核磁图(13CNMR)

  3. 奥昔卡因核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AC3325000
CHEMICAL NAME :
Acetamide, 2,2'-((2-hydroxyethyl)imino)bis(N-(alpha,alpha-dimeth ylphenethyl)-N-methyl-
CAS REGISTRY NUMBER :
126-27-2
BEILSTEIN REFERENCE NO. :
2404063
LAST UPDATED :
199806
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C28-H41-N3-O3
MOLECULAR WEIGHT :
467.72
WISWESSER LINE NOTATION :
R1X1&1&N1&V1N2Q1VN1&X1&1&1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
30 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
27 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
58 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :
Sex chromosome loss and nondisjunction
TEST SYSTEM :
Mold - Aspergillus nidulans
DOSE/DURATION :
1 mg/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 26,159,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 82267 No. of Facilities: 838 (estimated) No. of Industries: 2 No. of Occupations: 5 No. of Employees: 29119 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 82267 No. of Facilities: 32 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 1056 (estimated) No. of Female Employees: 490 (estimated)

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Oxethazaine    
    CAS-No.        : 126-27-2    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Acute toxicity, Oral (Category 4)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Harmful if swallowed.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H302        Harmful if swallowed.    
    Precautionary statement(s) none
    Supplemental Hazard        none    
    Statements
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R22        Harmful if swallowed.    
    S-phrase(s)
    S36        Wear suitable protective clothing.    
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    : 2-Hydroxyethyliminobis(N-[α,α-dimethylphenethyl]-N-methylacetamide)
    Synonyms
    Oxetacaine
    Formula        : C28H41N3O3 C28H41N3O3    
    Molecular Weight        : 467,64 g/mol    
    Component        Concentration    
  Oxetacaine
    CAS-No.        126-27-2        -    
    EC-No.        204-780-5    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Flush eyes with water as a precaution.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx)
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
    adequate ventilation. Avoid breathing dust.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
    protection.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
  Specific end uses
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
  Body Protection
    Complete suit protecting against chemicals, The type of protective equipment must be selected
    according to the concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    Use respirators and components tested and approved under appropriate government standards
    such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- no data available
    octanol/water
    p) Autoignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    no data available
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - 1.000 mg/kg
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation
    May be harmful if inhaled. May cause respiratory tract irritation.
  Ingestion        Harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        May cause eye irritation.    
  Signs and Symptoms of Exposure
    To the best of our knowledge, the chemical, physical, and toxicological properties have not been
    thoroughly investigated.
  Additional Information
    RTECS: AC3325000

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
    professional waste disposal service to dispose of this material. Dissolve or mix the material with a
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


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


1、  摩尔折射率:137.83

2、  摩尔体积(cm3/mol):427.6

3、  等张比容(90.2K):1107.1

4、  表面张力(dyne/cm):44.9

5、  极化率(10-24cm3):54.64

计算化学数据


1.疏水参数计算参考值(XlogP):3.8

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:12

5.互变异构体数量:无

6.拓扑分子极性表面积64.1

7.重原子数量:34

8.表面电荷:0

9.复杂度:585

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: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

上下游相关产品

上游产品

更多
  • 100-92-5

    美芬丁胺

  • 2293-55-2

    2-chloro-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

  • 141-43-5

    乙醇胺

  • 26187-18-8

    2-Chloro-N-(1,1-dimethyl-2-phenyl-ethyl)-acetamide

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