卡利普多

卡利普多 基本信息
CAS号 78-44-4 分子式 C12H24N2O4
分子量 260.33000 精确质量  260.17400
PSA  90.65000 LogP  3.11390

基本信息 展开↓

CAS号:
78-44-4
3D弹球模型:
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分子式:
C12H24N2O4
分子量:
260.33000
中文名称:
卡利普多
英文名称:
carisoprodol
中文别名:
卡利普多;
异丙基甲丁双脲;
卡立普多;
异庚二酯
英文别名:
carisoprodol;
cb8019;
Apesan;
1-Carbamoyloxy-3-isopropylcarbamoyloxy-2-methyl-2-propyl-propan;
RELA;
1-Carbamoyloxy-2-isopropylcarbamoyloxymethyl-2-methyl-pentan;
Carisol;
Brianil;
4-methyl-4-propyl-2,6-dioxa-heptanedioic acid amide-isopropylamide;
Mioril;
Calenfa;
Arusal;
Sanoma;
4-Methyl-4-propyl-2,6-dioxa-heptandisaeure-amid-isopropylamid;
Carisoprodol;
Flexal;
N-isopropyl 2-methyl-2-propyl-propane-1,3-diol di(carbamate)
精确分子量/精确质量:
260.17400
极性分子表面积/PSA:
90.65000
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:
MFCD00057661
EINECS:
201-118-7
PubChem:
24278083
InChI:
InChI=1/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

物化性质展开↓

外观与性状:
白色粉末
密度:
1.056 g/cm3
熔点:
92-92°C
沸点:
160 - 170 (2 torr)
闪点:
209.9ºC
水溶解性:
<0.1 g/100 mL at 19.5℃

安全信息展开↓

海关代码:
2924199090
危险类别码:
R22
安全说明:
S36
RTECS号:
FB3325000
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

  • 25462-17-3

    2-甲基-2-丙基-1,3-丙二醇异丙基氨基甲酸单酯

  • +

  • 917-61-3

    氰酸钠

  • ~79%

  • 78-44-4

    卡利普多

  • 75-44-5

    光气

  • +

  • 25462-17-3

    2-甲基-2-丙基-1,3-丙二醇异丙基氨基甲酸单酯

  • 78-44-4

    卡利普多

  • 78-26-2

    2-甲基-2-丙基-1,3-丙二醇

  • 78-44-4

    卡利普多

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
FB3325000
CHEMICAL NAME :
Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)
CAS REGISTRY NUMBER :
78-44-4
BEILSTEIN REFERENCE NO. :
1791537
LAST UPDATED :
199806
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C12-H24-N2-O4
MOLECULAR WEIGHT :
260.38
WISWESSER LINE NOTATION :
ZVO1X3&1&1OVMY1&1

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 :
1320 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - other changes
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 127,66,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
450 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - other changes
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 127,66,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSCBAY Psychopharmacology Service Center, Bulletin. (Bethesda, MD) V.1-3, 1961-65. For publisher information, see PSYBB9. Volume(issue)/page/year: 2,17,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - convulsions or effect on seizure threshold
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 12,340,1962
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AEPPAE Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. (Berlin, Ger.) V.110-253, 1925-66. For publisher information, see NSAPCC. Volume(issue)/page/year: 238,92,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
165 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - other changes
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 127,66,1959
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
124 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Behavioral - rigidity (including catalepsy)
REFERENCE :
IJNEAQ International Journal of Neuropharmacology. (New York, NY) V.1-8, 1962-69. For publisher information, see NEPHBW. Volume(issue)/page/year: 5,305,1966 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
126 gm/kg/15W-C
TOXIC EFFECTS :
Liver - changes in liver weight
REFERENCE :
TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 12,197,1992 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
277 gm/kg
SEX/DURATION :
male 15 week(s) pre-mating - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 24,132,1995 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4826 No. of Facilities: 62 (estimated) No. of Industries: 2 No. of Occupations: 7 No. of Employees: 2431 (estimated) No. of Female Employees: 1194 (estimated)

MSDS 展开↓


Section 1. Chemical Product and Company Identification
    Carisoprodol        Catalog    
    Common Name/
    Number(s).
    Trade Name
    CAS#        78-44-4    
    Manufacturer
    RTECS        FB3325000    
    SPECTRUM QUALITY PRODUCTS INC.
    TSCA        TSCA 8(b) inventory: No    
    products were found.
    Commercial Name(s)        Not available.    
    CI# Not available.
    Synonym        2-Methyl-2-Propyl-1,3-Propanediol Carbamate Isopropylcarbamate    
    IN CASE OF EMERGENCY
    Carisoprodol
    Chemical Name
    Chemical Family        Not available.        CALL (310) 516-8000    
    C12-H24-N2-O4
    Chemical Formula
    SPECTRUM QUALITY PRODUCTS INC.

Section 2.Composition and Information on Ingredients
    Exposure Limits
    TWA (mg/m3)        STEL (mg/m3) CEIL (mg/m3)    
    Name        CAS #        % by Weight    
    1) Carisoprodol        78-44-4        100    
    Toxicological Data        Carisoprodol:    
    on Ingredients        ORAL (LD50):        Acute: 1320 mg/kg [Rat]. 1800 mg/kg [Mouse].    

Section 3. Hazards Identification
    Potential Acute Health Effects Hazardous in case of ingestion, of inhalation.
    Potential Chronic Health        CARCINOGENIC EFFECTS: Not available.    
    MUTAGENIC EFFECTS: Not available.
    Effects
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Classified Development toxin [POSSIBLE].
    The substance may be toxic to lungs, liver, upper respiratory tract, central nervous system (CNS), throat.
    Repeated or prolonged exposure to the substance can produce target organs damage.
    Carisoprodol

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. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash    
    clothing before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    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.    
    These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).
    Products of Combustion
    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.
    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        Not available.    
    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. 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.
    Carisoprodol

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.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area.    

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.    
    Personal Protection in Case of Splash goggles. Full suit. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a
    a Large Spill        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.    
    Bitter. (Slight.)
    Taste
    Molecular Weight        260.33 g/mole    
    Not available.
    Color
    Not applicable.
    pH (1% soln/water)
    Boiling Point        Not available.    
    92.5°C (198.5°F)
    Melting Point
    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        Very slightly dispersed in methanol, diethyl ether, n-octanol, acetone.    
    Is not dispersed in cold water, hot water.
    Solubility        Very slightly soluble in methanol, diethyl ether, n-octanol, acetone.    
    Insoluble in cold water, hot water.

Section 10. Stability and Reactivity Data
    Stability        The product is stable.    
    Instability Temperature        Not available.    
    Conditions of Instability        Not available.    
    Incompatibility with various Not available.
    substances
    Carisoprodol
    Corrosivity        Not available.    
    Special Remarks on        Not available.    
    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): 1320 mg/kg [Rat].    
    Chronic Effects on Humans        CARCINOGENIC EFFECTS: (Inadequate study.) by NTP.    
    DEVELOPMENTAL TOXICITY: Classified Development toxin [POSSIBLE].
    May cause damage to the following organs: lungs, liver, upper respiratory tract, central nervous system (CNS),
    throat.
    Other Toxic Effects on        Hazardous in case of ingestion, of inhalation.    
    Humans
    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.
    Toxicity of the Products        The products of degradation are less toxic than the product itself.    
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal

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

Section 15. Other Regulatory Information and Pictograms
    California prop. 65: This product contains the following ingredients for which the State of California has found to
    Federal and State
    cause cancer, birth defects or other reproductive harm, which would require a warning under the statute:
    Regulations
    Carisoprodol
    California prop. 65: This product contains the following ingredients for which the State of California has found to
    cause reproductive harm (female) which would require a warning under the statute: Carisoprodol
    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: Carisoprodol
    TSCA 8(d) H and S data reporting: Carisoprodol: June 1999
    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: Carisoprodol
    Proposition 65
    Warnings
    Other Regulations        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.    
    R40- Possible risks of irreversible
    effects.
    R63- Possible risk of harm to the
    unborn child.
    Health Hazard
    HMIS (U.S.A.)        2 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    2 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    a
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Not applicable.
    Carisoprodol
    Lab coat.
    Not applicable.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2924199090

概述:
2924199090. 其他无环酰胺(包括无环氨基甲酸酯)(包括其衍生物及盐). 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 包装
摘要/Summary:
2924199090. other acyclic amides (including acyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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:68.24

2、  摩尔体积(cm3/mol):246.4

3、  等张比容(90.2K):608.5

4、  表面张力(dyne/cm):37.1

5、  极化率(10-24cm3):27.05

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:9

5.互变异构体数量:4

6.拓扑分子极性表面积90.6

7.重原子数量:18

8.表面电荷:0

9.复杂度:281

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:1

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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