羟钴胺

羟钴胺 基本信息
CAS号 13422-51-0 分子式 C62H89CoN13O15P
分子量 1346.36000 精确质量  1345.57000
PSA  484.10000 LogP  6.43870

等价的CAS号:

795216-66-9,13422-51-0,53701-56-7

基本信息 展开↓

CAS号:
13422-51-0
3D弹球模型:
立即前往扯扯看
分子式:
C62H89CoN13O15P
分子量:
1346.36000
中文名称:
羟钴胺
英文名称:
hydroxocobalamin
中文别名:
羟钴胺;
维生素 B12b
英文别名:
hydroxocobalamin;
hydrovit;
axion;
hydroxycobalamin;
docclan;
cobalex;
Hydroxocobalamin;
ohb12;
hydroxycobalamine;
Vitamin B12a acetate;
duradoce;
docelan;
docevita;
vibeden;
vitamin B12a;
axlon
精确分子量/精确质量:
1345.57000
极性分子表面积/PSA:
484.10000
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:
MFCD00082532
EINECS:
236-533-2
InChI:
InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-40-41(21-30(29)2)75(28-70-40)56-52(84)53(42(27-76)87-56)89-90(85,86)88-31(3)26-69-49(83)19-15-36-50-32(4)54-58(6,7)34(12-16-43(63)77)38(71-54)22-39-35(13-17-44(64)78)59(8,23-46(66)80)55(72-39)33(5)51-37(14-18-45(65)7

生产制备方法及用途展开↓

制备方法


营养强化剂。

用途简介


用途


用于恶性贫血与缺乏维生素B12所引起的其他病症,大剂量应用,可作为氰化物的解毒剂使氰化物转化为氰钴胺

物化性质展开↓

外观与性状:
暗红色晶体或结晶粉末
熔点:
200ºC (decomposes)
其它信息:

1.       性状:暗红色斜方晶系或者片状有轻微丙酮味固体

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:微溶

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26-S36
危险标志:
Xi

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GG3820000
CHEMICAL NAME :
Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono (inner salt), 3'- ester with 5,6- dimethyl-1-alpha-D-ribofuranosylbenzimidazole
CAS REGISTRY NUMBER :
13422-51-0
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C62-H89-Co-N13-O15-P

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>50 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: -,867,1990 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3794 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 8 No. of Employees: 3157 (estimated) No. of Female Employees: 1154 (estimated)

MSDS 展开↓


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

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.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Cover the irritated skin with an emollient. Remove    
    contaminated clothing and shoes. Cold water may be used.Wash clothing before reuse. Thoroughly clean shoes
    before reuse. Get medical attention.
    Serious Skin Contact        Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek medical    
    attention.
    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.    
    Products of Combustion        These products are carbon oxides (CO, CO2), nitrogen oxides (NO, NO2...). Some metallic oxides.    
    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 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        Not available.    
    Fire Hazards
    Special Remarks on Explosion Not available.
    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.
    Hydroxocobalamin

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 breathe dust. Wear suitable
    protective clothing. In case of insufficient ventilation, wear suitable respiratory equipment. If you feel unwell, seek
    medical attention and show the label when possible. Avoid contact with skin and eyes.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area. Do not store above 15°C (59°F).    

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        Splash goggles. 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.        Odor        Odorless or has not more than slight acetone    
    odor
    Taste        Not available.    
    Molecular Weight        1346.38 g/mole    
    Color        Red.    
    pH (1% soln/water)        Not available.    
    Boiling Point        Not available.    
    Melting Point        Not available.    
    Critical Temperature        Not available.    
    Not available.
    Specific Gravity
    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.    
    See solubility in water.
    Dispersion Properties
    Solubility        Soluble in cold water.    
    Insoluble in diethyl ether, acetone.

Section 10. Stability and Reactivity Data
    The product is stable.
    Stability
    Instability Temperature        Not available.    
    Elevated temperatures, light, incompatible materials
    Conditions of Instability
    Incompatibility with various Not available.
    substances
    Hydroxocobalamin
    Not available.
    Corrosivity
    Special Remarks on        Light sensitive.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Will not occur.
    Polymerization

Section 11. Toxicological Information
    Routes of Entry        Inhalation. Ingestion.    
    Toxicity to Animals        LD50: Not available.    
    LC50: Not available.
    Chronic Effects on Humans Not available.
    Other Toxic Effects on        Hazardous in case of skin contact (irritant), of ingestion, of inhalation.    
    Humans
    Slightly hazardous in case of skin contact (sensitizer).
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        Crosses the placenta from mother to fetus    
    Chronic Effects on Humans
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: May cause skin irritation. May cause allergic reactions.    
    Inhalation: Dust May cause respiratory tract irritation.
    Eyes: Dust may cause eye irritation.
    Ingestion: May cause digestive tract irritation.
    The toxicological properties of this substance have not been fully investigated.

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 product itself and its products of degradation are not toxic.    
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

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

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
    TSCA 8(b) inventory: Hydroxocobalamin
    Federal and State
    Regulations
    California
    Proposition 65
    Warnings
    Other Regulations        EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances.    
    WHMIS (Canada) Not controlled under WHMIS (Canada).
    Other Classifications
    DSCL (EEC)        R36/38- Irritating to eyes and skin.        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.)        2 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    2 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Hydroxocobalamin
    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


1、摩尔折射率:无可用的

2、摩尔体积(cm3/mol):无可用的

3、等张比容(90.2K):无可用的

4、表面张力(dyne/cm):无可用的

5、介电常数:无可用的

6、极化率(10-24cm3):无可用的

7、单一同位素质量:1345.56707 Da

8、标称质量:1345 Da

9、平均质量:1346.3551 Da

计算化学数据


1、   氢键供体数量:10

2、   氢键受体数量:20

3、   可旋转化学键数量:26

4、   互变异构体数量:128

5、   拓扑分子极性表面积(TPSA):453

6、   重原子数量:92

7、   表面电荷:0

8、   复杂度:3150

9、   同位素原子数量:0

10、   确定原子立构中心数量:13

11、   不确定原子立构中心数量:1

12、   确定化学键立构中心数量:3

13、   不确定化学键立构中心数量:0

14、   共价键单元数量:3

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