(-)-肾上腺素 (+)-酒石酸氢盐

(-)-肾上腺素 (+)-酒石酸氢盐 基本信息
CAS号 51-42-3 分子式 C13H19NO9
分子量 333.29100 精确质量  333.10600
PSA  187.78000 LogP  -1.38110

等价的CAS号:

51-42-3,636-89-5,1234-55-5,2964-12-7,14479-84-6,19947-47-8,21282-30-4,24351-82-4,40004-76-0,55750-10-2,69207-54-1,104655-01-8

基本信息 展开↓

CAS号:
51-42-3
3D弹球模型:
立即前往扯扯看
分子式:
C13H19NO9
分子量:
333.29100
中文名称:
(-)-肾上腺素 (+)-酒石酸氢盐
英文名称:
(-)-Epinephrine (+)-bitartrate salt
中文别名:
(-)-肾上腺素 (+)-酒石酸氢盐;
(-)-肾上腺素酒石酸盐;
酒石酸肾上腺素
英文别名:
(-)-Epinephrine (+)-bitartrate salt;
Epinephrine bitartrate;
Epinephrine Bitartrate
精确分子量/精确质量:
333.10600
极性分子表面积/PSA:
187.78000
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:
MFCD00035077
EINECS:
200-097-1
PubChem:
24277774
InChI:
InChI=1/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)

生产制备方法及用途展开↓

制备方法


生化研究。

用途简介


用途


生化研究。

物化性质展开↓

外观与性状:
白色固体
熔点:
~155 °C (dec.)
沸点:
413.1ºC at 760 mmHg
闪点:
207.9ºC
折射率:
-16.5 ° (C=2, H2O)
存储条件/存储方法:
库房通风低温干燥,与食品原料分开存放
其它信息:

1.       性状:白色结晶性粉末。无臭味苦。

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):147-152

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(ºC=1,水中):-17

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:

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:溶于水和乙醇,几乎不溶于氯仿和乙醚。

安全信息展开↓

包装等级:
III
风险类别:
6.1(b)
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R28;R36/37/38
安全说明:
S26-S28-S36/37-S45
RTECS号:
DO3500000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S28:接触皮肤之后,立即使用大量皂液洗涤。
:
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
危险标志:
T+:Verytoxic;

化学图谱

  1. 酒石酸肾上腺素红外图谱(IR1)

  2. 酒石酸肾上腺素红外图谱(IR2)

  3. 酒石酸肾上腺素质谱(MS)

  4. 酒石酸肾上腺素核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DO3500000
CAS REGISTRY NUMBER :
51-42-3
LAST UPDATED :
199706
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C9-H13-N-O3.C4-H6-O6
MOLECULAR WEIGHT :
333.33
WISWESSER LINE NOTATION :
QR BQ DYQ1M1 &QVYQYQVQ -L -D

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8300 ug/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 :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
82 ug/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 :
4 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 :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7800 ug/kg
TOXIC EFFECTS :
Cardiac - cardiomyopathy including infarction
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
11100 ug/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 :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1780 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
800 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Cardiac - other changes Gastrointestinal - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
76 mg/kg/42D-I
TOXIC EFFECTS :
Cardiac - other changes Liver - other changes Biochemical - Metabolism (Intermediary) - lipids including transport
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
2400 ug/kg
SEX/DURATION :
male 2 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Rodent - mouse Cells - not otherwise specified
DOSE/DURATION :
1 umol/L
REFERENCE :
CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 43,3514,1983 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 82895 No. of Facilities: 14 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 504 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 82895 No. of Facilities: 34 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 1721 (estimated) No. of Female Employees: 1639 (estimated)
毒理学数据:

1、急性毒性:大鼠皮下LD508300 ug/kg;大鼠静脉LD5082 ug/kg;小鼠经口LD504mg/kg;小鼠腹腔LD507800ug/kg
   小鼠皮下LD5011100 ug/kg;小鼠静脉LD501780ug/kg;青蛙肠外LDLo800mg/kg
2、其他多计量毒性:大鼠皮下TDLo76mg/kg/42D-I

3 生殖毒性:雄性小鼠皮下TDLo2400ug/kg,两天前交配

4、致突变性:DNAinhibitionTEST系统:啮齿动物-老鼠细胞-不是另有规定:1umol/L

MSDS 展开↓


Section 1. Chemical Product and Company Identification
    Epinephrine bitartrate        Catalog    
    EP135
    Common Name/
    Number(s).
    Trade Name
    CAS#        51-42-3    
    Manufacturer
    RTECS        Not available.    
    SPECTRUM CHEMICAL MFG. CORP.
    TSCA        TSCA 8(b) inventory:    
    Epinephrine bitartrate
    Commercial Name(s)        Not available.    
    CI# Not available.
    Synonym        L-Adrenaline    
    IN CASE OF EMERGENCY
    Not available.
    Chemical Name
    Chemical Family        Not available.        CALL (310) 516-8000    
    C9H13NO3.C4H6O6
    Chemical Formula
    SPECTRUM CHEMICAL MFG. CORP.

Section 2.Composition and Information on Ingredients
    Exposure Limits
    TWA (mg/m3)        STEL (mg/m3) CEIL (mg/m3)    
    Name        CAS #        % by Weight    
    1) Epinephrine bitartrate        51-42-3        100    
    Toxicological Data        Epinephrine bitartrate:    
    on Ingredients        ORAL (LD50):        Acute: 4 mg/kg [Mouse].    

Section 3. Hazards Identification
    Potential Acute Health Effects Very hazardous in case of ingestion, of inhalation. Hazardous in case of skin contact (irritant, permeator), of eye
    contact (irritant). Severe over-exposure can result in death.
    Potential Chronic Health        Very hazardous in case of ingestion, of inhalation.    
    Hazardous in case of skin contact (irritant, permeator), of eye contact (irritant).
    Effects
    CARCINOGENIC EFFECTS: Not available.
    MUTAGENIC EFFECTS: Not available.
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    The substance is toxic to lungs, the nervous system, mucous membranes.
    Repeated or prolonged exposure to the substance can produce target organs damage. Repeated exposure to an
    highly toxic material may produce general deterioration of health by an accumulation in one or many human
    organs.
    Epinephrine bitartrate

Section 4. First Aid Measures
    Eye Contact        Check for and remove any contact lenses. Immediately flush eyes with running water for at least 15 minutes,    
    keeping eyelids open. Cold water may be used. Do not use an eye ointment. Seek medical attention.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thoroughly wash the contaminated skin    
    with running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin.
    Cold water may be used. Cover the irritated skin with an emollient. If irritation persists, seek medical attention.
    Wash contaminated clothing before reusing.
    Serious Skin Contact        Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek immediate    
    medical attention.
    Inhalation        Allow the victim to rest in a well ventilated area. Seek immediate medical attention.    
    Serious Inhalation        Evacuate the victim to a safe area as soon as possible. Loosen tight clothing such as a collar, tie, belt or    
    waistband. If breathing is difficult, administer oxygen. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Seek medical attention.
    Ingestion        Do not induce vomiting. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible    
    indication that the toxic material was ingested; the absence of such signs, however, is not conclusive. Loosen
    tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Seek immediate medical attention.
    Serious Ingestion
    Not available.

Section 5. Fire and Explosion Data
    Flammability of the Product May be combustible at high temperature.
    Auto-Ignition Temperature Not available.
    Flash Points        Not available.    
    Flammable Limits        Not available.    
    Products of Combustion        These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).    
    Fire Hazards in Presence of Not available.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    of Various Substances
    SMALL FIRE: Use DRY chemical powder.
    Fire Fighting Media
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Not available.
    Special Remarks on
    Fire Hazards
    Special Remarks on Explosion Not available.
    Hazards

Section 6. Accidental Release Measures
    Small Spill        Use appropriate tools to put the spilled solid in a convenient waste disposal container.    
    Large Spill        Use a shovel to put the material into a convenient waste disposal container.    
    Epinephrine bitartrate

Section 7. Handling and Storage
    Precautions        Keep locked up Keep away from heat. Keep away from sources of ignition. Empty containers pose a fire risk,    
    evaporate the residue under a fume hood. Ground all equipment containing material. Do not ingest. Do not
    breathe dust. Wear suitable protective clothing In case of insufficient ventilation, wear suitable respiratory
    equipment If ingested, seek medical advice immediately and show the container or the label. Avoid contact with
    skin and eyes
    Storage        Keep container dry. Keep in a cool place. Ground all equipment containing material. Keep container tightly    
    closed. Keep in a cool, well-ventilated place. Highly toxic or infectious materials should be stored in a separate
    locked safety storage cabinet or room.

Section 8. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent.    
    Gloves.
    Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
    a Large Spill        to avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist    
    BEFORE handling this product.
    Exposure Limits        Not available.    

Section 9. Physical and Chemical Properties
    Physical state and appearance Solid. (Crystalline solid.)        Odor        Not available.    
    Taste        Not available.    
    333.29 g/mole
    Molecular Weight
    Color        Not available.    
    pH (1% soln/water)        Not available.    
    Not available.
    Boiling Point
    Melting Point        Decomposes. (147°C or 296.6°F)    
    Not available.
    Critical Temperature
    Specific Gravity        Not available.    
    Vapor Pressure        Not applicable.    
    Vapor Density        Not available.    
    Volatility        Not available.    
    Odor Threshold        Not available.    
    Water/Oil Dist. Coeff.        Not available.    
    Not available.
    Ionicity (in Water)
    Dispersion Properties        See solubility in water.    
    Solubility        Soluble in cold water.    
    Epinephrine bitartrate

Section 10. Stability and Reactivity Data
    The product is stable.
    Stability
    Instability Temperature        Not available.    
    Not available.
    Conditions of Instability
    Not available.
    Incompatibility with various
    substances
    Corrosivity        Non-corrosive in presence of glass.    
    Special Remarks on        Not available.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Polymerization        No.    

Section 11. Toxicological Information
    Routes of Entry        Dermal contact. Eye contact. Inhalation. Ingestion.    
    Toxicity to Animals        Acute oral toxicity (LD50): 4 mg/kg [Mouse].    
    Chronic Effects on Humans The substance is toxic to lungs, the nervous system, mucous membranes.
    Other Toxic Effects on        Very hazardous in case of ingestion, of inhalation.    
    Humans        Hazardous in case of skin contact (irritant, permeator).    
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        Not available.    
    Chronic Effects on Humans
    Special Remarks on other        Not available.    
    Toxic Effects on Humans

Section 12. Ecological Information
    Ecotoxicity        Not available.    
    BOD5 and COD        Not available.    
    Products of Biodegradation        Possibly hazardous short term degradation products are not likely. However, long term degradation products may    
    arise.
    The products of degradation are more toxic.
    Toxicity of the Products
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation
    Epinephrine bitartrate

Section 13. Disposal Considerations
    Waste Disposal

Section 14. Transport Information
    DOT Classification        CLASS 6.1: Poisonous material.    
    : Toxic solid, organic, n.o.s. (Epinephrine bitartrate) : UN2811 PG: III
    Identification
    Not available.
    Special Provisions for
    Transport
    DOT (Pictograms)
    HARMFUL
    STOW AWAY
    FROM
    FOODSTUFFS
    6

Section 15. Other Regulatory Information and Pictograms
    TSCA 8(b) inventory: Epinephrine bitartrate
    Federal and State
    Regulations
    California
    Proposition 65
    Warnings
    Other Regulations        OSHA: Hazardous by definition of Hazard Communication Standard (29 CFR 1910.1200).    
    CLASS D-1A: Material causing immediate and serious toxic effects (VERY TOXIC).
    Other Classifications        WHMIS (Canada)    
    CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    DSCL (EEC)        R36/38- Irritating to eyes and skin.    
    Health Hazard
    HMIS (U.S.A.)        4 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    4 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    6
    Epinephrine bitartrate
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent. Wear appropriate respirator
    when ventilation is inadequate.


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、   氢键供体数量:8

3、   氢键受体数量:10

4、   可旋转化学键数量:6

5、   互变异构体数量:10

6、   拓扑分子极性表面积(TPSA):188

7、   重原子数量:23

8、   表面电荷:0

9、   复杂度:288

10、同位素原子数量:0

11、确定原子立构中心数量:3

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:2

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