磺胺甲基嘧啶

磺胺甲基嘧啶 基本信息
CAS号 127-79-7 分子式 C11H12N4O2S
分子量 264.30400 精确质量  264.06800
PSA  106.35000 LogP  2.90300

基本信息 展开↓

CAS号:
127-79-7
3D弹球模型:
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分子式:
C11H12N4O2S
分子量:
264.30400
中文名称:
磺胺甲基嘧啶
英文名称:
sulfamerazine
中文别名:
磺胺甲基嘧啶;
磺胺甲嘧啶
英文别名:
sulfamerazine;
Sulfamerazin;
A-310;
SMI;
Romezin;
DEBENAL;
4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide (N1-(4-Methylpyrimidin-2-yl)sulfanilamide;
sulphamerazine;
RP 2632;
Mebacid;
METSULFA;
Mesulfa;
Sulfamerazine;
2-sulfanilamido-4-methylpyrimidine;
2643-RP
精确分子量/精确质量:
264.06800
极性分子表面积/PSA:
106.35000
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:
MFCD00023212
EINECS:
204-866-2
PubChem:
24899818
BRN:
249133
InChI:
InChI=1/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

物化性质展开↓

外观与性状:
白色或淡黄色结晶粉末
密度:
1.439 g/cm3
熔点:
234-238°C
沸点:
519.1ºC at 760 mmHg
闪点:
267.8ºC
折射率:
1.66
蒸汽压:
7.03E-11mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥

安全信息展开↓

海关代码:
2935009090
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36/37
RTECS号:
WP0750000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 53133-27-0

    53133-27-0

  • +

  • 57-67-0

    磺胺脒

  • 127-79-7

    磺胺甲基嘧啶

  • 30845-73-9

    4,4-dichlorobutan-2-one

  • +

  • 57-67-0

    磺胺脒

  • 127-79-7

    磺胺甲基嘧啶

  • 625-34-3

    乙酰乙醛

  • +

  • 57-67-0

    磺胺脒

  • 127-79-7

    磺胺甲基嘧啶

化学图谱

  1. 磺胺甲嘧啶红外图谱(IR1)

  2. 磺胺甲嘧啶红外图谱(IR2)

  3. 磺胺甲嘧啶质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
WP0750000
CHEMICAL NAME :
Sulfanilamide, N(sup 1)-(4-methyl-2-pyrimidinyl)-
CAS REGISTRY NUMBER :
127-79-7
BEILSTEIN REFERENCE NO. :
0249133
LAST UPDATED :
199701
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C11-H12-N4-O2-S
MOLECULAR WEIGHT :
264.33
WISWESSER LINE NOTATION :
T6N CNJ BMSWR DZ& D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1890 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ABMGAJ Acta Biologica et Medica Germanica. (Berlin, Ger. Dem. Rep.) V.1-41, 1958-82. For publisher information, see BBIADT. Volume(issue)/page/year: 27,141,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1100 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: 211,367,1950
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
25 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 94,338,1953
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 5,213,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1190 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ABMGAJ Acta Biologica et Medica Germanica. (Berlin, Ger. Dem. Rep.) V.1-41, 1958-82. For publisher information, see BBIADT. Volume(issue)/page/year: 27,141,1971 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
45020 mg/kg/17D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - changes in bladder weight Related to Chronic Data - death
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: 81,17,1944 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
17934 mg/kg
SEX/DURATION :
male 6 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count)
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 81,259,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6 gm/kg
SEX/DURATION :
female 6-10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other neonatal measures or effects
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: 101,362,1951 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80539 No. of Facilities: 963 (estimated) No. of Industries: 4 No. of Occupations: 8 No. of Employees: 4216 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 80539 No. of Facilities: 48 (estimated) No. of Industries: 1 No. of Occupations: 3 No. of Employees: 707 (estimated) No. of Female Employees: 507 (estimated)
毒理学数据:

1急性毒性:大鼠皮下LD5O1890mg/kg

             大鼠经静脉注射LD5O1100mg/kg

             小鼠经口LD5O25gm/kg

小鼠经腹膜腔LD5O1400mg/kg

小鼠皮下LD5O1190mg/kg

2、其他多剂量毒性:猴子经口TDLO45020mg/kg/17D-I

3、生殖毒性:大鼠(雄,交配前)经口TDLO17934mg/kg/6W

              小鼠(雌,受精后)经口TDLO6gm/kg/6-10D

 

MSDS 展开↓


Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
  Product identifiers
    Product name        : Sulfamerazine    
    CAS-No.        : 127-79-7    
  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]
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Specific target organ toxicity - single exposure (Category 3)
  Classification according to EU Directives 67/548/EEC or 1999/45/EC
    Irritating to eyes, respiratory system and skin.
  Label elements
  Labelling according Regulation (EC) No 1272/2008 [CLP]
    Pictogram
    Signal word        Warning    
    Hazard statement(s)
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing dust.    
    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
  According to European Directive 67/548/EEC as amended.
    Hazard symbol(s)
    R-phrase(s)
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    S-phrase(s)
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36/37        Wear suitable protective clothing and gloves.    
  Other hazards
    Possible sensitizer.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substances
    Synonyms        : 4-Amino-N-(4-methyl-2-pyrimidinyl)benzenesulfonamide    
    N1-(4-Methylpyrimidin-2-yl)sulfanilamide
    Formula        : C11H12N4O2S    
    Molecular Weight        : 264,30 g/mol    
    Component        Concentration    
  Sulfamerazine
    CAS-No.        127-79-7        -    
    EC-No.        204-866-2    

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
    Nausea, Vomiting, Diarrhoea, Headache, Dizziness, Rash, Cyanosis
  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
  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. Evacuate personnel to safe areas. 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.
    Light sensitive.
  Specific end use(s)
    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.
  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: powder    
    Colour: white
    b) Odour        no data available    
    c) Odour Threshold        no data available    
    d) pH        no data available    
    e) Melting point/freezing        Melting point/range: 233 °C    
    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: 0,728
    octanol/water
    p) Auto-ignition        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
  Skin corrosion/irritation
    no data available
  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 - rat - Oral
    Paternal Effects: Spermatogenesis (including genetic material, sperm morphology,motility, and count).
    Reproductive toxicity - mouse - Oral
    Effects on Newborn: Other neonatal measures or effects.
  Specific target organ toxicity - single exposure
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        May be harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        May be harmful if swallowed.    
  Skin        May be harmful if absorbed through skin. Causes skin irritation.    
  Eyes        Causes serious eye irritation.    
  Signs and Symptoms of Exposure
    Nausea, Vomiting, Diarrhoea, Headache, Dizziness, Rash, Cyanosis
  Additional Information
    RTECS: WP0750000

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    Toxicity to fish        LC50 - Morone saxatilis - > 100 mg/l - 96 h    
  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
    This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
  Safety, health and environmental regulations/legislation specific for the substance or mixture
    no data available
  Chemical Safety Assessment
    no data available

Section 16. OTHER INFORMATION
  Further information
    Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
    only.
    The above information is believed to be correct but does not purport to be all inclusive and shall be
    used only as a guide. The information in this document is based on the present state of our knowledge
    and is applicable to the product with regard to appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Corporation and its Affiliates shall not be held
    liable for any damage resulting from handling or from contact with the above product. See
     and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

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


五、分子性质数据:

1、   摩尔折射率:67.76

2、   摩尔体积(m3/mol):183.5

3、   等张比容(90.2K):542.6

4、   表面张力(dyne/cm):76.4

5、   极化率10-24cm3):26.86

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:6

4.可旋转化学键数量:3

5.互变异构体数量:6

6.拓扑分子极性表面积106

7.重原子数量:18

8.表面电荷:0

9.复杂度:360

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: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:1

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