胆茶碱

胆茶碱 基本信息
CAS号 4499-40-5 分子式 C12H21N5O3
分子量 283.32700 精确质量  283.16400
PSA  90.01000 LogP  -1.72570

基本信息 展开↓

CAS号:
4499-40-5
3D弹球模型:
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分子式:
C12H21N5O3
分子量:
283.32700
中文名称:
胆茶碱
英文名称:
1,3-dimethyl-2-oxopurin-6-olate,2-hydroxyethyl(trimethyl)azanium
中文别名:
胆茶碱;
1,3-二甲基黄嘌呤胆碱盐;
三羟甲基氨基甲烷
英文别名:
1,3-dimethyl-2-oxopurin-6-olate,2-hydroxyethyl(trimethyl)azanium;
choline theophyllinate;
Oxtriphylline;
OXTRIPHYLLINE;
Theophyline-choline mixt;
Oxtriphylline (USP);
Theocolin (TN);
(2-hydroxyethyl)trimethylazanium 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-ide;
1,3-Dimethyl-3,7-dihydro-purin-2,6-dion;
Choline theophylline;
Theophyllin,Cholin-Salz;
Choledyl;
1,3-dimethyl-3,7-dihydro-purine-2,6-dione;
theophylline,choline salt;
Theocolin
精确分子量/精确质量:
283.16400
极性分子表面积/PSA:
90.01000
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。
EINECS:
224-798-7
InChI:
The Key: RLANKEDHRWMNRO-UHFFFAOYSA-M

生产制备方法及用途展开↓

制备方法


由茶碱与胆碱缩合得到。

用途简介


与茶碱相同,用于心脏性或支气管性气喘、心脏性肾脏性浮肿等症。

安全信息展开↓

海关代码:
2933990090

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GA7420000
CAS REGISTRY NUMBER :
4499-40-5
LAST UPDATED :
199504
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C7-H7-N4-O2.C5-H14-N-O
MOLECULAR WEIGHT :
283.38
WISWESSER LINE NOTATION :
T56 BM DN FNVNVJ F H &622

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
429 mg/kg
TOXIC EFFECTS :
Endocrine - hyperglycemia Nutritional and Gross Metabolic - changes in potassium Nutritional and Gross Metabolic - metabolic acidosis
REFERENCE :
AJEMEN American Journal of Emergency Medicine. (WB Saunders, Philadelphia, PA) V.1- 1983- Volume(issue)/page/year: 3,408,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - infant
DOSE/DURATION :
113 mg/kg/31D
TOXIC EFFECTS :
Endocrine - hyperglycemia Kidney, Ureter, Bladder - other changes in urine composition
REFERENCE :
ADCHAK Archives of Disease in Childhood. (British Medical Journal, POB 560B, Kennebunkport, ME 04046) V.1- 1926- Volume(issue)/page/year: 53,757,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
420 mg/kg
TOXIC EFFECTS :
Behavioral - tremor Behavioral - excitement Gastrointestinal - nausea or vomiting
REFERENCE :
SMJOAV Southern Medical Journal. (Southern Medical Assoc., POB 2446, Birmingham, AL 35205) V.1- 1908- Volume(issue)/page/year: 71,965,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,278,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
185 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,278,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
240 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,278,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
770 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
112 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
360 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
210 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
118 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
185 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada) *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81445 No. of Facilities: 833 (estimated) No. of Industries: 2 No. of Occupations: 3 No. of Employees: 7077 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 81445 No. of Facilities: 168 (estimated) No. of Industries: 2 No. of Occupations: 12 No. of Employees: 9561 (estimated) No. of Female Employees: 7717 (estimated)

MSDS 展开↓


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

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.
    Repeated or prolonged exposure is not known to aggravate medical condition.

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 if irritation occurs.
    Skin Contact        Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.    
    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        CLOSED CUP: Higher than 93.3°C (200°F).    
    Flammable Limits        Not available.    
    These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...).
    Products of Combustion
    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 Material in powder form, capable of creating    
    Fire Hazards        a dust explosion.    
    Special Remarks on Explosion Excess dust generation may create explosion hazard.
    Hazards
    Oxtriphylline

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. 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.
    Keep container tightly closed. Keep container in a cool, well-ventilated area. Do not store above 23°C (73.4°F).
    Storage

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        Amino like.    
    Not available.
    Taste
    Molecular Weight        283.33 g/mole    
    White.
    Color
    Not applicable.
    pH (1% soln/water)
    Boiling Point        Not available.    
    185°C (365°F) - 189 C.
    Melting Point
    Critical Temperature        Not available.    
    Specific Gravity        0.5 (Water = 1)    
    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        Not available.    
    Solubility        Insoluble in cold water, hot water.    
    Oxtriphylline

Section 10. Stability and Reactivity Data
    The product is stable.
    Stability
    Instability Temperature        Not available.    
    Excess heat, excess dust generation, incompatible materials.
    Conditions of Instability
    Not available.
    Incompatibility with various
    substances
    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): 210 mg/kg [Guinea pig].    
    Chronic Effects on Humans Not available.
    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        Not available.    
    Chronic Effects on Humans
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: May cause skin irritaiton.    
    Eyes: May cause eye irritation.
    Inhalation: May cause respiratory tract and mucous membrane irritation.
    Ingestion: May be harmful if swallowed. May cause gastrointestinal tract irritation with nausea and vomiting. May
    affect behavior/central nervous system (tremor, excitement), metabolism (metabolic acidosis), endocrine system
    (pancreas - hyperglycemia), and urinary system.
    Chronic Potential Health Effects: no information found.

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
    Oxtriphylline

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        EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances (EINECS No.    
    224-798-7).
    Canada: Listed on Canadian Domestic Substance List (DSL).
    China: Not listed on National Inventory.
    Japan: Not listed on National Inventory (ENCS).
    Korea: Listed on National Inventory (KECI).
    Philippines: Not listed on National Inventory (PICCS).
    Australia: Listed on AICS.
    WHMIS (Canada) Not controlled under WHMIS (Canada).
    Other Classifications
    DSCL (EEC)        R22- Harmful if swallowed.        S46- If swallowed, seek medical advice    
    immediately and show this container or label.
    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
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    Oxtriphylline
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
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