头孢氨苄(一水物)

头孢氨苄(一水物) 基本信息
CAS号 23325-78-2 分子式 C16H17N3O4S.H2O
分子量 365.40870 精确质量 　365.10454
PSA 　147.26000 LogP 　1.40970
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等价的CAS号：

23325-78-2,66905-57-5,86589-33-5
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目录
基本信息 制备方法与用途 物化性质 安全信息 化学图谱 毒性 MSDS 结构与计算数据

基本信息 展开↓

CAS号：
23325-78-2
3D弹球模型：
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分子式：
C16H17N3O4S.H2O
分子量：
365.40870
中文名称：
头孢氨苄(一水物)
英文名称：
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-, hydrate (1:1), (6R,7R)-
中文别名：
头孢氨苄(一水物);
头孢氨苄一水合物;
头孢氨苄一水化物;
头孢氨苄
英文别名：
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-, hydrate (1:1), (6R,7R)-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, monohydrate, D- (8CI);
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo-, monohydrate, [6R-[6α,7β(R*)]]-;
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, monohydrate, (6R,7R)- (9CI);
Cephalexin Asia;
Cephalexin monohydrate;
Lexine;
Pharmexin;
Purilex;
Rivalexin
精确分子量/精确质量：
365.10454
极性分子表面积/PSA：
147.26000
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：
239-773-6
InChI：
The Key: AVGYWQBCYZHHPN-UAGBSFFESA-N

生产制备方法及用途展开↓

合成制备方法

 

用途

 

物化性质展开↓

外观与性状：
白色结晶固体带有苦味道
密度：
1.5g/cm3
沸点：
727.4ºC at 760 mmHg
闪点：
393.7ºC
蒸汽压：
3.27E-22mmHg at 25°C
存储条件/存储方法：

 

稳定性相关：

 

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）：未确定

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,5.2kPa）： 未确定

7. 折射率： 154 ° (C=0.5, H2O)

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：NH4OH 1 M: 50 mg/mL, clear, yellow


安全信息展开↓

危险类别码：
R42/43
安全说明：
22-36/37-45
安全标志：
S22:不要吸入粉尘。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
Xn: Harmful;

化学图谱

  1. 头孢氨苄红外图谱(IR1)

  2. 头孢氨苄红外图谱(IR2)

  3. 头孢氨苄质谱(MS)

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毒理性展开↓

毒理学数据：

 

生态数据：


MSDS 展开↓

Section 1. Chemical Product and Company Identification
    Cephalexin, Monohydrate
    Common Name/
    Trade Name
    Cephalexin, Monohydrate
Section 2.Composition and Information on Ingredients
    Exposure Limits
    TWA (mg/m3) STEL (mg/m3) CEIL (mg/m3) % by Weight
    Name        CAS #    
    1) Cephalexin, Monohydrate        23325-78-2        100    
    Toxicological Data        Not applicable.    
    on Ingredients
Section 3. Hazards Identification
    Potential Acute Health        Slightly hazardous in case of skin contact (irritant), of eye contact (irritant), of ingestion, of inhalation.    
    Effects
    CARCINOGENIC EFFECTS: Not available.
    Potential Chronic Health
    MUTAGENIC EFFECTS: Not available.
    Effects
    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. 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. Loosen tight clothing such as a collar, tie, belt or waistband. Get medical attention
    if symptoms appear.
    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.
    Not available.
    Flash Points
    Not available.
    Flammable Limits
    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
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards in
    Risks of explosion of the product in presence of static discharge: Not available.
    Presence of Various
    Substances
    SMALL FIRE: Use DRY chemical powder.
    Fire Fighting Media
    LARGE FIRE: Use water spray, fog or foam. Do not use water jet.
    and Instructions
    Special Remarks on        Material in powder form, capable of creating a dust explosion.    
    Fire Hazards
    Cephalexin, Monohydrate
    Special Remarks on Explosion Fine dust dispersed in air in sufficient concentrations, and in the presence of an ignition source is a potential
    dust explosion hazard.
    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.
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. If ingested, seek medical advice immediately and show the container or
    the label. Keep away from incompatibles such as oxidizing agents.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area. Do not store above 8°C    
    (35.6°F). Refrigerate.
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
    a Large Spill        used 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.)        Odor        Not available.    
    Taste        Not available.    
    365.41 g/mole
    Molecular Weight
    Color        White to off-white    
    pH (1% soln/water)        Not available.    
    Not available.
    Boiling Point
    Melting Point        Not available.    
    Not available.
    Critical Temperature
    Specific Gravity        Not available.    
    Vapor Pressure        Not applicable.    
    Vapor Density        Not available.    
    Volatility        Not available.    
    Not available.
    Odor Threshold
    Water/Oil Dist. Coeff.        Not available.    
    Not available.
    Ionicity (in Water)
    Dispersion Properties        See solubility in water.    
    Solubility        Soluble in cold water.    
    Cephalexin, Monohydrate
Section 10. Stability and Reactivity Data
    The product is stable.
    Stability
    Instability Temperature        Not available.    
    Excess heat, incompatible materials
    Conditions of Instability
    Incompatibility with various Reactive with oxidizing agents.
    substances
    Non-corrosive in presence of glass.
    Corrosivity
    Special Remarks on        Not available.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Will not occur.
    Polymerization
Section 11. Toxicological Information
    Routes of Entry        Absorbed through skin. Dermal contact. Eye contact. Inhalation. Ingestion.    
    Toxicity to Animals        Acute oral toxicity (LD50): 1600 mg/kg [Mouse].    
    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        May cause adverse reproductive effects and birth defects (teratogenic).    
    Chronic Effects on Humans Human: passes through the placenta, excreted in maternal milk.
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: May cause skin irritaton.    
    Eyes: May cause respiratory tract irritation.
    Inhalation: May cause respiratory tract irritation.
    Ingestion: May cause nausea, vomiting, hypermotility, diarrhea, and decreased appetite. May affect
    behavior (headache, somnolence, excitement, muscle weakness, ataxia, convulsions), urinary system. May
    cause tinnitus, diplopia
    Chronic Potenetial Health Effects:
    Ingestion: Prologned or repeated ingestion may cause nausea, vomiting,hypermotility, diarrhea. It may
    affect the urinary system, blood (changes in serum composition, normocytic anemia), adrenal gland, liver.
Section 12. Ecological Information
    Not available.
    Ecotoxicity
    Not available.
    BOD5 and COD
    Products of Biodegradation        Possibly hazardous short term degradation products are not likely. However, long term degradation    
    products may arise.
    Toxicity of the Products        The product itself and its products of degradation are not toxic.    
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation
    Cephalexin, Monohydrate
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    
    Proposition 65        found to cause cancer which would require a warning under the statute: No products were found.    
    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.
    EINECS: This product is not on the European Inventory of Existing Commercial Chemical Substances.
    Other Regulations
    Canada: Not listed on Canadian Domestic Substance List (DSL) or Canadian Non- Domestic Substance
    List (NDSL).
    China: Not listed on National Inventory.
    Japan: Not listed on National Inventory (ENCS).
    Korea: Not listed on National Inventory (KECI).
    Philippines: Listed on National Inventory (PICCS).
    Australia: Listed on AICS.
    WHMIS (Canada) Not controlled under WHMIS (Canada).
    Other Classifications
    This product is not classified        Not applicable.    
    DSCL (EEC)
    according to the EU regulations.
    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)
    Cephalexin, Monohydrate
    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

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：89.41

2、   摩尔体积（m3/mol）：231.3

3、   等张比容(90.2K)：688.6

4、   表面张力(dyne/cm)：78.5

5、   极化率(10-24cm3)：35.44

计算化学数据

1、 疏水参数计算参考值（XlogP）:0.6

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:4

5、 互变异构体数量：2

6、 拓扑分子极性表面积（TPSA）:113

7、 重原子数量：24

8、 表面电荷：0

9、 复杂度：600

10、 同位素原子数量：0

11、 确定原子立构中心数量：3

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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