氨甲蝶呤

氨甲蝶呤 基本信息
CAS号 60388-53-6 分子式 C20H22N8O5
分子量 454.43900 精确质量  454.17100
PSA  210.54000 LogP  1.82170

等价的CAS号:

59-05-2,51865-79-3,60388-53-6

基本信息 展开↓

CAS号:
60388-53-6
3D弹球模型:
立即前往扯扯看
分子式:
C20H22N8O5
分子量:
454.43900
中文名称:
氨甲蝶呤
英文名称:
(+/-)AMETHOPTERIN
中文别名:
氨甲蝶呤;
(+/-)氨甲喋呤
英文别名:
(+/-)AMETHOPTERIN;
2S,5S-Methionine sulfoximine;
amethopterin;
D-Methotrexat;
4-amino-10-methylpteroyl-glutamic acid;
4-amino-N10-methylpteroylglutamic acid;
D-methionine-R-sulfoximine
精确分子量/精确质量:
454.17100
极性分子表面积/PSA:
210.54000
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:
MFCD00150845
EINECS:
262-213-7
PubChem:
24891167
InChI:
The Key: FBOZXECLQNJBKD-UHFFFAOYSA-N

生产制备方法及用途展开↓

用途


1.叶酸激动剂和潜在的抗癌剂。依靠阻断合成胸腺嘧啶核苷必须的四氢叶酸辅助因子来阻断DNA的合成。氨甲蝶呤靠叶酸转运体转运进细胞。在细胞里,它被叶酰聚谷氨酸合成酶(folylpolyglutamate  synthase)转化成高分子量的聚谷氨酸代谢物,又结合到二氢叶酸还原酶(dihydrofolate reductase)上,从而抑制了它的活性。氨甲喋呤-聚谷氨酸被γ-谷氨酰水解酶(γ-glutamyl  hydrolasen)在细胞内降解。

物化性质展开↓

外观与性状:
黄色至橙色结晶粉末
密度:
1.536 g/cm3
熔点:
195ºC (dec.)(lit.)
存储条件/存储方法:

 充氩气密闭于−20°C阴凉干燥环境中

稳定性相关:

 1.遵照规定使用和储存则不会分解。

2.有毒,能引起遗传基因的损伤,可能危害胎儿,使用时应穿适当的防护服,避免了暴露。

 

其它信息:

1.       性状:橙黄色结晶性粉末

2.       密度(g/mL,25/4℃):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):195

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:易溶于稀碱;酸或碱金属的碳酸盐溶液,微溶于稀盐酸,几乎不溶于水、乙醇、氯仿和乙醚

安全信息展开↓

危险类别码:
R46;R61
安全说明:
S45-S53
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。
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)。
S53:避免暴露——使用前先阅读专门的说明。
:

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MA1224100
CHEMICAL NAME :
Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)b enzoyl)-, DL-
CAS REGISTRY NUMBER :
60388-53-6
LAST UPDATED :
199610
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C20-H22-N8-O5
MOLECULAR WEIGHT :
454.50
WISWESSER LINE NOTATION :
T66 BN DN GN JNJ CZ EZ H1N1&R DVMYMQ2VQ -DL

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NEOLA4 Neoplasma. (Karger-Libri, P.O. Box, CH-4009 Basel, Switzerland) V.4- 1957- Volume(issue)/page/year: 29,43,1982
生态数据:

 

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: DL-Amethopterin hydrate Material Safety Data Sheet
Synonym: DL-Amethopterin
CAS: 60388-53-6
Section 1 - Chemical Product   MSDS Name:DL-Amethopterin hydrate Material Safety Data Sheet
Synonym:DL-Amethopterin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
60388-53-6 DL-Amethopterin hydrate ca 100 262-213-7
Hazard Symbols: T
Risk Phrases: 46 61

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
May cause heritable genetic damage. May cause harm to the unborn child.Hygroscopic (absorbs moisture from the air).Light sensitive.The toxicological properties of this material have not been fully investigated.Mutagen.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be absorbed through the skin in harmful amounts.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Exposure may cause anemia and other blood abnormalities.
Inhalation:
May cause respiratory tract irritation. May cause effects similar to those described for ingestion. The toxicological properties of this substance have not been fully investigated.
Chronic:
May alter genetic material. Possible risk of harm to the unborn child.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Store protected from light.
Storage:
Store in a tightly closed container. Deep freeze (below -20C).
Store protected from moisture. Store protected from light.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 60388-53-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: orange - yellow crystalline powder
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 195 deg C dec
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: > 195 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C20H22N8O5.xH2O
Molecular Weight: 454.44

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong acids, strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 60388-53-6: MA1224100 LD50/LC50:
Not available.
Carcinogenicity:
DL-Amethopterin hydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 46 May cause heritable genetic damage.
R 61 May cause harm to the unborn child.
Safety Phrases:
S 53 Avoid exposure - obtain special instructions
before use.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 60388-53-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 60388-53-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 60388-53-6 is not listed on the TSCA inventory.
It is for research and development use only.


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:118.97

2、   摩尔体积(cm3/mol):295.6

3、   等张比容(90.2K):926.7

4、   表面张力(dyne/cm):96.4

5、   极化率(10-24cm3):47.16

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:5

3.氢键受体数量:12

4.可旋转化学键数量:9

5.互变异构体数量:24

6.拓扑分子极性表面积211

7.重原子数量:33

8.表面电荷:0

9.复杂度:704

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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