马来酸噻吗洛尔

马来酸噻吗洛尔 基本信息
CAS号 26921-17-5 分子式 C17H28N4O7S
分子量 432.49200 精确质量  432.16800
PSA  182.58000 LogP  0.67020

等价的CAS号:

26791-17-3,26839-77-0,26921-17-5,33305-95-2,50929-98-1,57073-55-9,58731-98-9,60469-65-0,75014-34-5,76142-78-4

基本信息 展开↓

CAS号:
26921-17-5
3D弹球模型:
立即前往扯扯看
分子式:
C17H28N4O7S
分子量:
432.49200
中文名称:
马来酸噻吗洛尔
英文名称:
(S)-timolol maleate
中文别名:
马来酸噻吗洛尔;
(S)-3-[3-(叔丁基氨基)-2-羟基丙氧基]-4-吗啉基-1,2,5-噻二唑马来酸盐;
马来酸噻吗心安;
奥沙拉秦钠
英文别名:
(S)-timolol maleate;
(S)-(-)-Timolol Maleate;
(S)-Timolol maleate;
Timolol maleate salt;
Timolol maleate
精确分子量/精确质量:
432.16800
极性分子表面积/PSA:
182.58000
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:
MFCD00058356
EINECS:
248-111-5
PubChem:
24277810
InChI:
InChI=1/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t10-;/m1./s1

物化性质展开↓

熔点:
202-203 °C(lit.)
沸点:
704.6ºC at 760 mmHg
闪点:
380ºC
蒸汽压:
7.7E-21mmHg at 25°C
存储条件/存储方法:

放入紧密的贮藏器内,储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定

避免接触强氧化剂

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):202-203

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(º):未确定

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:未确定

17.    爆炸上限(%,V/V):未确定

18.    爆炸下限(%,V/V):未确定

19.    溶解性:未确定

安全信息展开↓

海关代码:
2934999090
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:
UA8475000
安全标志:
S36:穿戴合适的防护服装。
危险标志:
Xn,Xi

合成路线查看所有的合成路线

  • 26839-75-8

    噻吗洛尔

  • +

  • 110-16-7

    顺丁烯二酸

  • 26921-17-5

    马来酸噻吗洛尔

  • 935528-00-0

    935528-00-0

  • 26921-17-5

    马来酸噻吗洛尔

  • 85665-60-7

    3-(1,1-Dimethylethyl)-5-(hydroxymethyl)oxazolidin-2-one

  • 26921-17-5

    马来酸噻吗洛尔

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UA8475000
CAS REGISTRY NUMBER :
26921-17-5
LAST UPDATED :
199512
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C13-H24-N4-O3-S.C4-H4-O4
MOLECULAR WEIGHT :
432.55
WISWESSER LINE NOTATION :
T6N DOTJ A- DT5NSNJ EO1YQ1MX1&1&1 &QV1U1VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Ocular
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
39 mg/kg/87W-I
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
AIMDAP Archives of Internal Medicine. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1908- Volume(issue)/page/year: 143,1627,1983
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Ocular
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
5 ug/kg
TOXIC EFFECTS :
Cardiac - other changes Lungs, Thorax, or Respiration - structural or functional change in trachea or bronchi
REFERENCE :
JFAPDE Journal of Family Practice. (Appleton and Lange, East Norwalk, CT) V.1- 1974- Volume(issue)/page/year: 32,97,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1028 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: 6,464,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
381 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 32,1393,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
881 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: 6,464,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1137 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,1204,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 32,1393,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
805 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,1204,1981 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
52500 mg/kg/25W-I
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - urine volume increased
REFERENCE :
YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 32,1393,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3500 mg/kg/5W-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Liver - changes in liver weight Blood - changes in spleen
REFERENCE :
YKYUA6 Yakkyoku. Pharmacy. (Nanzando, 4-1-11, Yushima, Bunkyo-ku, Tokyo, Japan) V.1- 1950- Volume(issue)/page/year: 32,1393,1981 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3219 No. of Facilities: 82 (estimated) No. of Industries: 2 No. of Occupations: 11 No. of Employees: 5070 (estimated) No. of Female Employees: 2032 (estimated)
毒理学数据:

急性毒性:男性眼睛测试TDL39 mg/kg/87W-I;女性眼睛测试LDL5ug/kg;小鼠口经LD501137mg/kg

大鼠口经LD501028mg/kg;大鼠腹腔LD50381mg/kg;大鼠皮下LD50881mg/kg

MSDS 展开↓


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

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.    
    These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...), sulfur oxides (SO2, SO3...).
    Products of Combustion
    Fire Hazards in Presence of Slightly flammable to flammable in presence of heat.
    Various Substances        Non-flammable in presence of shocks.    
    Explosion Hazards in Presence Slightly explosive in presence of open flames and sparks.
    of Various Substances        Non-explosive in presence of shocks.    
    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 Fine dust dispersed in air in sufficient concentrations, and in the presence of an ignition source is a potential dust
    Hazards        explosion hazard.    

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.
    Timolol Maleate

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

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. (Crystalline powder. Crystals solid.)        Odor        Odorless.    
    Taste        Not available.    
    Molecular Weight        432.49 g/mole    
    Color        White. Off-white.    
    pH (1% soln/water)        Not available.    
    Not available.
    Boiling Point
    Melting Point        Decomposition temperature: 199°C (390.2°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.    
    Ionicity (in Water)        Not available.    
    Dispersion Properties        See solubility in water.    
    Solubility        Soluble in cold water.    
    Insoluble in diethyl ether.
    Sparingly soluble in chloroform.
    Soluble in ethanol.

Section 10. Stability and Reactivity Data
    Stability        The product is stable.    
    Instability Temperature        Not available.    
    Conditions of Instability        Excess heat, dust generation, light    
    Incompatibility with various Not available.
    substances
    Timolol Maleate
    Not available.
    Corrosivity
    Special Remarks on        Sensitive to light.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Will not occur.
    Polymerization

Section 11. Toxicological Information
    Routes of Entry        Inhalation. Ingestion.    
    Toxicity to Animals        Acute oral toxicity (LD50): 1028 mg/kg [Rat].    
    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 irritation.    
    Eyes: May cause eye irritation.
    Inhalation: May cause respiratory tract and mucous membrane irritation.
    Ingestion: May be harmful if swallowed. May cause nausea, vomiting, diarrhea, fatigue, bradycardia, congestive
    heart failure, heart block, hypertension, cold extremities, depression, convulsions, tremor, somnolence, and
    disturbances of sleep and vision. May also affect respiration (dyspnea), urinary system, liver, and spleen.

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
    Not available.
    Special Remarks on the
    Products of Biodegradation

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

Section 14. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Identification        Not applicable.    
    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.    
    Other Classifications        WHMIS (Canada) Not controlled under WHMIS (Canada).    
    DSCL (EEC)        R22- Harmful if swallowed.        S2- Keep out of the reach of children.    
    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)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Timolol Maleate
    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:2934999090

概述:
2934999090. 其他杂环化合物. 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
摘要/Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

计算化学数据


1、   氢键供体数量:4

2、   氢键受体数量:11

3、   可旋转化学键数量:9

4、   拓扑分子极性表面积(TPSA):154

5、   重原子数量:29

6、   表面电荷:0

7、   复杂度:429

8、   同位素原子数量:0

9、   确定原子立构中心数量:1

10、   不确定原子立构中心数量:0

11、   确定化学键立构中心数量:1

12、   不确定化学键立构中心数量:0

13、   共价键单元数量:2

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