盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品
  • 下游产品

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 基本信息

中文名称:
盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 
中文别名:
盐酸纳曲酮;
17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐;
纳曲酮盐酸盐 
英文名称:
Morphinan-6-one,17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride (1:1), (5a)-
英文别名:
Naltrexone Hydrochloride;
Naltrexone HCl;
Naltrexone hydrochloride 
CAS No.:
16676-29-2
分 子 式:

C20H23NO4.ClH

分 子 量:
377.86
精确分子量:
377.13900
PSA:
70.00000
MDL:
MFCD00167231
EINECS:
240-723-0
BRN:
3580333
InChI:
InChI=1/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
危险品标志:

 

风险术语:

R22

安全术语:

S22S36

分子结构式:
SDS:
查看

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 物化性质

外观与性状:
白色结晶粉末
密度:
1.47 g/cm3
熔点:
274-2760C
沸点:
558.1ºC at 760 mmHg
闪点:
291.4ºC
蒸汽压:
2.71E-13mmHg at 25°C
其它信息:

1. 性状:未确定

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):274-2760C

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 安全信息

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:
S22-S36
RTECS号:
QD2160000
安全标志:
S22:不要吸入粉尘。
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QD2160000
CHEMICAL NAME :
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-alpha-oxy-3,14-dihydoxy-, hydrochloride
CAS REGISTRY NUMBER :
16676-29-2
LAST UPDATED :
199712
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C20-H23-N-O4.Cl-H
MOLECULAR WEIGHT :
377.90
WISWESSER LINE NOTATION :
T B6566 B6/CO 4ABBC R BX FV HO PN GHT&&TTJ CQ JQ P1- AL3TJ &GH

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 :
1450 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 :
1100 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 :
Primate - monkey
DOSE/DURATION :
3 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 :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
1490 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 :
Intraperitoneal
DOSE :
1100 mg/kg
SEX/DURATION :
female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Human Fibroblast
DOSE/DURATION :
100 mg/L
REFERENCE :
DCTODJ Drug and Chemical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.1- 1977/78- Volume(issue)/page/year: 1,103,1978
毒理学数据:

急性毒性:小鼠口经LD50:1100mg/kg;大鼠LD50:1450mg/kg

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 MSDS


Section 1. Chemical Product and Company Identification
    Naltrexone Hydrochloride
    Common Name/
    Trade Name
    Naltrexone Hydrochloride

Section 3. Hazards Identification
    Potential Acute Health Effects Slightly hazardous in case of skin contact (irritant), of eye contact (irritant), of ingestion, of inhalation.
    Potential Chronic Health        CARCINOGENIC EFFECTS: Not available.    
    Effects        MUTAGENIC EFFECTS: Not available.    
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    The substance may be toxic to liver, central nervous system (CNS).
    Repeated or prolonged exposure to the substance can produce target organs damage.

Section 4. First Aid Measures
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at    
    least 15 minutes. Cold water may be used. Get medical attention if irritation occurs.
    Skin Contact        Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.    
    Cold water may be used.
    Serious Skin Contact        Not available.    
    Inhalation        If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get    
    medical attention.
    Serious Inhalation        Not available.    
    Ingestion        Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an    
    unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
    clothing such as a collar, tie, belt or waistband.
    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 Slightly flammable to flammable in presence of heat.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    of Various Substances        Risks of explosion of the product in presence of static discharge: Not available.    
    Fire Fighting Media        SMALL FIRE: Use DRY chemical powder.    
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Special Remarks on        As with most organic solids, fire is possible at elevated temperatures    
    Fire Hazards
    Special Remarks on Explosion Not available.
    Hazards
    Naltrexone Hydrochloride

Section 6. Accidental Release Measures
    Small Spill        Use appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by    
    spreading water on the contaminated surface and dispose of according to local and regional authority
    requirements.
    Large Spill        Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water    
    on the contaminated surface and allow to evacuate through the sanitary system.

Section 7. Handling and Storage
    Precautions        Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not    
    ingest. Do not breathe dust. Wear suitable protective clothing. If ingested, seek medical advice immediately and
    show the container or the label. Keep away from incompatibles such as oxidizing agents, alkalis.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area. Refrigerate. Do not store above 8°C    
    (46.4°F). Store at 2 deg. C to 8 deg. C. Sensitive to light. Store in light-resistant containers. Hygroscopic

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        Safety glasses. 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. (Powdered solid.)        Odor        Not available.    
    Bitter.
    Taste
    Molecular Weight        377.87 g/mole    
    White.
    Color
    pH (1% soln/water)        Not available.    
    Boiling Point        Not available.    
    Melting Point        274°C (525.2°F) - 276 C.    
    Critical Temperature        Not available.    
    Specific Gravity        Not available.    
    Not applicable.
    Vapor Pressure
    Vapor Density        Not available.    
    Not available.
    Volatility
    Odor Threshold        Not available.    
    Water/Oil Dist. Coeff.        Not available.    
    Ionicity (in Water)        Not available.    
    Dispersion Properties        See solubility in water.    
    Solubility        Soluble in cold water.    
    Solubility in water: 50 mg/ml water.
    Slightly soluble in alcohol.
    Practically insoluble in dichloromethane.
    Naltrexone Hydrochloride

Section 10. Stability and Reactivity Data
    The product is stable.
    Stability
    Instability Temperature        Not available.    
    Excess heat, incompatible materials
    Conditions of Instability
    Reactive with oxidizing agents, alkalis.
    Incompatibility with various
    substances
    Corrosivity        Not available.    
    Special Remarks on        Sensitive to light. Protect from light. Hygroscopic; keep container tightly closed.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Polymerization        Will not occur.    

Section 11. Toxicological Information
    Routes of Entry        Inhalation. Ingestion.    
    Toxicity to Animals        Acute oral toxicity (LD50): 1100 mg/kg [Mouse].    
    Chronic Effects on Humans May cause damage to the following organs: liver, central nervous system (CNS).
    Other Toxic Effects on        Slightly hazardous in case of skin contact (irritant), of ingestion, of inhalation.    
    Humans
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        May cause adverse reproductive effects.    
    Chronic Effects on Humans
    May affect genetic material (mutagenic)
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: May cause skin irritation.    
    Eyes: Dust may cause eye irritation.
    Inhalation: May cause respiratory tract irritation.
    Ingestion: May be harmful if swallowed. May cause gastrointestinal tract irritation/disturbane with nausea,
    abdominal pain, vomiting, diarrhea, constipation. May also cause dimished appetite, salivation, sweating,
    constricted pupils, lacrimation, decreased body temperature, fluid losses, skin rash, joint and muscle pain. May
    affect behavior/central nervous system (headache, excitement, mental depression, anxiety, fatigue, drowsiness,
    restlessness, insomnia, feeling of unreality, lightheadedness, dysphoria, lethargy, tremors, twitching, convulsions,
    changes in mood, concentration, alertness, and motor coordination), respiration (slowed breathing, dyspnea,
    tachypnea), liver (hepatic impairment including cirrhosis; hepatocellular injury), cardiovascular system (small
    increases in blood pressure, cardiovasuclar toxicity). It may also cause recurrent penile errections in men. May
    also cause acute renal failure secondary to rhabdomyolysis and hypotension.
    Chronic Potential Health Effects:
    Possible allergic reaction if material is inhaled, ingested or in contact with skin.
    Prolonged or repeated ingestion may affect the liver, behavior/central nervous system.
    Medical Conditions Aggravated by Exposure: Liver disease, hepatitis, hypersensitivity to Naltrexone, opioid drug
    dependence or withdrawl.
    Naltrexone Hydrochloride

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 less toxic than the product itself.
    Toxicity of the Products
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal        Waste must be disposed of in accordance with federal, state and local environmental    
    control regulations.

Section 14. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Not applicable.
    Identification
    Not applicable.
    Special Provisions for
    Transport
    DOT (Pictograms)

Section 15. Other Regulatory Information and Pictograms
    No products were found.
    Federal and State
    Regulations
    California        California prop. 65: This product contains the following ingredients for which the State of California has found    
    to cause cancer which would require a warning under the statute: No products were found.
    Proposition 65
    Warnings
    California prop. 65: This product contains the following ingredients for which the State of California has found
    to cause birth defects which would require a warning under the statute: No products were found.
    Other Regulations        OSHA: Hazardous by definition of Hazard Communication Standard (29 CFR 1910.1200).    
    EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances.
    WHMIS (Canada) Not controlled under WHMIS (Canada).
    Other Classifications
    DSCL (EEC)        R22- Harmful if swallowed.        S22- Do not breathe dust.    
    S36- Wear suitable protective clothing.
    Health Hazard
    HMIS (U.S.A.)        1 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    1 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    Naltrexone Hydrochloride
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent.
    Naltrexone Hydrochloride
    All chemicals may pose unknown hazards and should be used with caution. This Material Safety Data Sheet (MSDS) applies only to the material as packaged. If this product is
    combined with other materials, deteriorates, or becomes contaminated, it may pose hazards not mentioned in this MSDS. It shall be the user's responsibility to develop proper
    methods of handling and personal protection based on the actual conditions of use. While this MSDS is based on technical data judged to be reliable, Spectrum Quality Products,


SECTION 16 - ADDITIONAL INFORMATION
N/A

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 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、 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:9

6、 拓扑分子极性表面积(TPSA:70

7、 重原子数量:26

8、 表面电荷:0

9、 复杂度:621

10、 同位素原子数量:0

11、 确定原子立构中心数量:4

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

盐酸纳曲酮; 17-环丙基甲基-4,5-环氧-3,14-二羟基吗啡喃-6-酮盐酸盐 上游产品

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