氯噻酮

氯噻酮 基本信息
CAS号 77-36-1 分子式 C14H11ClN2O4S
分子量 338.76600 精确质量  338.01300
PSA  117.87000 LogP  3.03410

等价的CAS号:

77-36-1,74658-80-3,74658-81-4,74666-82-3

基本信息 展开↓

CAS号:
77-36-1
3D弹球模型:
立即前往扯扯看
分子式:
C14H11ClN2O4S
分子量:
338.76600
中文名称:
氯噻酮
英文名称:
chlorthalidone
中文别名:
氯噻酮;
氯塞酮
英文别名:
chlorthalidone;
2-Chloro-5-(1-hydroxy-3-oxoisoindolin-1-yl)benzenesulfonamide;
2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide
精确分子量/精确质量:
338.01300
极性分子表面积/PSA:
117.87000
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:
MFCD00036257
EINECS:
201-022-5
PubChem:
24892527
InChI:
InChI=1/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

生产制备方法及用途展开↓

制备方法


由苯酐与氯苯加成、经硝化、还原得邻(3-氨基-4-氯苯甲酰)苯甲酸,然后经重氮化、置换、氯磺化,最后经环合、胺化制得。

合成制备方法


由苯酐与氯苯加成、经硝化、还原得邻(3-氨基-4-氯苯甲酰)苯甲酸,然后经重氮化、置换、氯磺化,最后经环合、胺化制得。

用途简介


适用于心脏性、肾脏性、肝脏性及其他水肿病,与降压药合用,可增加疗效。制剂为片剂。

用途


适用于心脏性、肾脏性、肝脏性及其他水肿病,与降压药合用,可增加疗效。制剂为片剂。

物化性质展开↓

外观与性状:
白色至淡黄色-白色结晶粉末无气味的
密度:
1.601g/cm3
熔点:
265-267ºC (dec.)
折射率:
1.694
存储条件/存储方法:

本品应密封阴凉保存。

其它信息:

        1.       性状:白色结晶性粉末。

2.       密度(g/mL,25/4℃):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC)::224-226

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:在氢氧化碱金属液中易溶,甲醇中溶解,乙醇和氯仿中略溶,乙醚中微溶,水中几乎不溶。

 

 

安全信息展开↓

海关代码:
2935009090
安全说明:
22-24/25
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 67-66-3

    氯仿

  • +

  • 68592-11-0

    2-chloro-5-(1-chloro-3-oxo-2-benzofuran-1-yl)benzenesulfonyl chloride

  • +

  • 7664-41-7

    液氨

  • 77-36-1

    氯噻酮

  • 77-36-1

    氯噻酮

  • 77-36-1

    氯噻酮

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DB1556000
CHEMICAL NAME :
Benzenesulfonamide, 2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)-
CAS REGISTRY NUMBER :
77-36-1
BEILSTEIN REFERENCE NO. :
0312295
LAST UPDATED :
199612
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C14-H11-Cl-N2-O4-S
MOLECULAR WEIGHT :
338.78
WISWESSER LINE NOTATION :
T56 BVM DHJ DQ DR DG CSZW

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
2587 ug/kg/8D-I
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - headache Gastrointestinal - nausea or vomiting
REFERENCE :
JAMAAP JAMA, Journal of the American Medical Association. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1883- Volume(issue)/page/year: 258,484,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
5714 ug/kg/4D-I
TOXIC EFFECTS :
Vascular - BP elevation not characterized in autonomic section Endocrine - hyperglycemia Blood - other changes
REFERENCE :
JAMAAP JAMA, Journal of the American Medical Association. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1883- Volume(issue)/page/year: 220,1592,1972
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
12 mg/kg/6D-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - changes in sodium Nutritional and Gross Metabolic - changes in chlorine
REFERENCE :
SMJOAV Southern Medical Journal. (Southern Medical Assoc., POB 2446, Birmingham, AL 35205) V.1- 1908- Volume(issue)/page/year: 79,629,1986
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/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: 6,249,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>5 gm/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: 6,249,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/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: 6,249,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
>5 gm/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: 6,249,1982 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
30 mg/kg
SEX/DURATION :
male 3 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - impotence
REFERENCE :
BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 281,714,1980
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
2200 mg/kg
SEX/DURATION :
female 2-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
MPHEAE Medicina et Pharmacologia Experimentalis. (Basel, Switzerland) V.12-17, 1965-67. For publisher information, see PHMGBN. Volume(issue)/page/year: 12,245,1965 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5337 No. of Facilities: 76 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 1116 (estimated) No. of Female Employees: 652 (estimated)
毒理学数据:

1、急性毒性

人口服TDLO: 2587 ug/kg/8D-I

男性口服TDLO:5714 ug/kg/4D-I

女性口服TDLO:12mg/kg/6D-I

大鼠口径LD50:>5mg/kg

小鼠口径TDLO: >5mg/kg

兔子口径TDLO: >5mg/kg

猪口径TDLO: >5mg/kg

2.生殖毒性

男性口服TDLO: 30 mg/kgSEX/DURATION

小鼠口径TDLO: 2200 mg/kgSEX/DURATION

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Chlorthalidone    
    CAS-No.        : 77-36-1    
  Relevant identified uses of the substance or mixture and uses advised against
    Identified uses        : Laboratory chemicals, Manufacture of substances    
  
  

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
  Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
    Eye irritation (Category 2)
    This substance is not classified as dangerous according to Directive 67/548/EEC.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H319        Causes serious eye irritation.    
    Precautionary statement(s)
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    Supplemental Hazard        none    
    Statements
  Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Formula        : C14H11ClN2O4S    
    Molecular Weight        : 338,77 g/mol    

Section 4. FIRST AID MEASURES
  Description of first aid measures
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
  Most important symptoms and effects, both acute and delayed
    Gastrointestinal disturbance, Dermatitis, Nausea, Dizziness, Headache
  Indication of any immediate medical attention and special treatment needed
    no data available

Section 5. FIREFIGHTING MEASURES
  Extinguishing media
  Suitable extinguishing media
    Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
  Special hazards arising from the substance or mixture
    Carbon oxides, nitrogen oxides (NOx), Sulphur oxides, Hydrogen chloride gas
  Advice for firefighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    no data available

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions, protective equipment and emergency procedures
    Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
    adequate ventilation. Avoid breathing dust.
  Environmental precautions
    Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
    containers for disposal.
  Reference to other sections
    For disposal see section 13.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
    Provide appropriate exhaust ventilation at places where dust is formed.
  Conditions for safe storage, including any incompatibilities
    Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
    Recommended storage temperature: 2 - 8 °C
  Specific end uses
    no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Control parameters
  Components with workplace control parameters
  Exposure controls
  Appropriate engineering controls
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
    at the end of workday.
  Personal protective equipment
  Eye/face protection
    Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
    and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
  Skin protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
    (without touching glove's outer surface) to avoid skin contact with this product. Dispose of
    contaminated gloves after use in accordance with applicable laws and good laboratory practices.
    Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
    the standard EN 374 derived from it.
    Immersion protection
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: > 480 min
    Material tested:Dermatril® ( Z677272, Size M)
    Splash protection
    Material: Nitrile rubber
    Minimum layer thickness: 0,11 mm
    Break through time: > 30 min
    Material tested:Dermatril® ( Z677272, Size M)
    data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 873000,     test method: EN374
    If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
    contact the supplier of the CE approved gloves. This recommendation is advisory only and must
    be evaluated by an Industrial Hygienist familiar with the specific situation of anticipated use by our
    customers. It should not be construed as offering an approval for any specific use scenario.
  Body Protection
    impervious clothing, The type of protective equipment must be selected according to the
    concentration and amount of the dangerous substance at the specific workplace.
  Respiratory protection
    For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
    level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
    Use respirators and components tested and approved under appropriate government standards
    such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Information on basic physical and chemical properties
    a) Appearance        Form: solid    
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        no data available    
    point
    f) Initial boiling point and no data available
    boiling range
    g) Flash point        no data available    
    h) Evaporation rate        no data available    
    i) Flammability (solid, gas) no data available
    j) Upper/lower        no data available    
    flammability or
    explosive limits
    k) Vapour pressure        no data available    
    l) Vapour density        no data available    
    m) Relative density        no data available    
    n) Water solubility        no data available    
    o) Partition coefficient: n- log Pow: 0,85
    octanol/water
    p) Autoignition        no data available    
    temperature
    q) Decomposition        no data available    
    temperature
    r) Viscosity        no data available    
    s) Explosive properties        no data available    
    t) Oxidizing properties        no data available    
  Other safety information
    no data available

Section 10. STABILITY AND REACTIVITY
  Reactivity
    no data available
  Chemical stability
    no data available
  Possibility of hazardous reactions
    no data available
  Conditions to avoid
    no data available
  Incompatible materials
    Strong oxidizing agents
  Hazardous decomposition products
    Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
  Information on toxicological effects
  Acute toxicity
    LD50 Oral - rat - > 5.000 mg/kg
  Skin corrosion/irritation
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    no data available
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC:        No component of this product present at levels greater than or equal to 0.1% is identified as    
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    Reproductive toxicity - mouse - Oral
    Effects on Fertility: Post-implantation mortality (e.g., dead and/or resorbed implants per total number of
    implants).
    Reproductive toxicity - Human - male - Oral
    Paternal Effects: Impotence.
  Specific target organ toxicity - single exposure
    no data available
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. May cause respiratory tract irritation.    
  Ingestion
    May be harmful if swallowed.
  Skin        May be harmful if absorbed through skin. May cause skin irritation.    
  Eyes        Causes eye irritation.    
  Signs and Symptoms of Exposure
    Gastrointestinal disturbance, Dermatitis, Nausea, Dizziness, Headache
  Additional Information
    RTECS: DB1556000

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  Results of PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Waste treatment methods
  Product
    Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  UN number
    ADR/RID: -        IMDG: -        IATA: -    
  UN proper shipping name
    ADR/RID: Not dangerous goods
    IMDG: Not dangerous goods
    IATA:        Not dangerous goods    
  Transport hazard class(es)
    ADR/RID: -        IMDG: -        IATA: -    
  Packaging group
    ADR/RID: -        IMDG: -        IATA: -    
  Environmental hazards
    ADR/RID: no        IMDG Marine pollutant: no        IATA: no    
  Special precautions for user
    no data available



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2935009090

概述:
2935009090 其他磺(酰)胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

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:81.24

2、   摩尔体积(m3/mol):211.5

3、   等张比容(90.2K):617.7

4、   表面张力(dyne/cm):72.7

5、   极化率10-24cm3):32.20

计算化学数据


1.疏水参数计算参考值(XlogP):0.9

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:2

6.拓扑分子极性表面积118

7.重原子数量:22

8.表面电荷:0

9.复杂度:564

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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