4-氨基-2-巯基嘧啶-5-羧酸乙酯

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品
  • 下游产品

4-氨基-2-巯基嘧啶-5-羧酸乙酯 基本信息

中文名称:
4-氨基-2-巯基嘧啶-5-羧酸乙酯 
中文别名:
4-氨基-2-巯基嘧啶-5-羧酸乙酯;
4-氨基-2-巯基嘧啶-5-甲基乙酯;
2-巯基-4-氨基-5-乙氧甲酰基嘧啶;
乙基 4-氨基-2-巯基嘧啶-5-甲酸酯 
英文名称:
5-Pyrimidinecarboxylicacid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester
英文别名:
5-Pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester;
5-Pyrimidinecarboxylic acid, 4-amino-1,2-dihydro-2-thioxo-, ethyl ester (7CI,9CI);
5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester (6CI,8CI);
NSC 9308 
CAS No.:
774-07-2
分 子 式:
C7H9N3O2S
分 子 量:
199.23
精确分子量:
199.04155
PSA:
116.90000
MDL:
MFCD00023227
BRN:
176363
InChI:
InChI=1/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
危险品标志:

IrritantXi
风险术语:
R36/37/38;
安全术语:
S26;S37/39;
分子结构式:
SDS:
查看

4-氨基-2-巯基嘧啶-5-羧酸乙酯 物化性质

外观与性状:
白色固体
密度:
1.48g/cm3
熔点:
261-263°C
沸点:
329.7ºC at 760 mmHg
闪点:
153.2ºC
折射率:
1.659
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定,避免氧化物接触

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):261-263°C

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:未确定

4-氨基-2-巯基嘧啶-5-羧酸乙酯 安全信息

海关代码:
2933599090
危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
UV7720000
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。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant;

4-氨基-2-巯基嘧啶-5-羧酸乙酯 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UV7720000
CHEMICAL NAME :
5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester
CAS REGISTRY NUMBER :
774-07-2
LAST UPDATED :
197901
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C7-H9-N3-O2-S
MOLECULAR WEIGHT :
199.25
WISWESSER LINE NOTATION :
T6N CNJ BSH DZ EVO2

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 :
320 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03521
毒理学数据:

急性毒性:小鼠静脉LD50320mg/kg

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

4-氨基-2-巯基嘧啶-5-羧酸乙酯 MSDS

Name: Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS: 774-07-2
Section 1 - Chemical Product   MSDS Name:Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
774-07-2 Ethyl 4-amino-2-mercaptopyrimidine-5-c 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with 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:
Treat symptomatically and supportively.

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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical 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.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 774-07-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 261 - 263 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9N3O2S
Molecular Weight: 199.23

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 774-07-2: UV7720000 LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 774-07-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 774-07-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 774-07-2 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-氨基-2-巯基嘧啶-5-羧酸乙酯 海关数据

中国海关编码:2933599090

概述:
2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4-氨基-2-巯基嘧啶-5-羧酸乙酯 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:51.25

2、   摩尔体积m3/mol145.1

3、   等张比容90.2K414.5

4、   表面张力dyne/cm66.4

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:20.31

计算化学数据

1.疏水参数计算参考值(XlogP):0.4

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:12

6.拓扑分子极性表面积109

7.重原子数量:13

8.表面电荷:0

9.复杂度:309

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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