5-Pyrimidinecarboxylicacid, 1,6-dihydro-6-oxo-, ethyl ester
- 中文别名：4-羟基-5-嘧啶甲酸乙酯
- 中文释义：4-羟基-5-嘧啶甲酸乙酯;4-羟基嘧啶-5-甲酸乙脂;4-羟基嘧啶-5-甲酸乙酯
- 英文别名：Ethyl 4-hydroxypyrimidine-5-carboxylate;
4-hydroxy-5-pyrimidinecarboxylicaciethylester;
6-OXO-1,6-DIHYDRO-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER;
6-keto-1H-pyrimidine-5-carboxylic acid ethyl ester;
ethyl 6-oxo-1H-pyrimidine-5-carboxylate;
5-Pyrimidinecarboxylic acid,1,6-dihydro-6-oxo-,ethyl ester;
4-Hydroxy-5-ethoxycarbonyl-pyrimidin;
4-HYDROXY-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER;
5-Ethoxycarbonyl-4-hydroxypyrimidin;
5-Pyrimidinecarboxylic acid,1,4-dihydro-4-oxo-,ethyl ester;
Ethyl4-Hydroxypyrimidine-5-carboxylate;
Ethyl 1,4-dihydro-4-oxo-5-pyrimidinecarboxylate
- CAS No.：4786-52-1
- 分子式：C7H8N2O3
- 分子量：168.15
- 精确分子量：168.05300
- PSA：72.05000
- InChI：InChI=1/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
- 分子结构式：
物化性质
- 密度：
- 1.33 g/cm3
- 沸点：
- 270.6ºC at 760 mmHg
- 闪点：
- 117.4ºC
安全信息
- 密度：
- 1.33 g/cm3
- 沸点：
- 270.6ºC at 760 mmHg
- 闪点：
- 117.4ºC
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UV7750000
- CHEMICAL NAME :
- 5-Pyrimidinecarboxylic acid, 4-hydroxy-, ethyl ester
- CAS REGISTRY NUMBER :
- 4786-52-1
- LAST UPDATED :
- 197901
- DATA ITEMS CITED :
- 1
- MOLECULAR FORMULA :
- C7-H8-N2-O3
- MOLECULAR WEIGHT :
- 168.17
- WISWESSER LINE NOTATION :
- T6N CNJ DQ 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 :
- 180 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#01457
MSDS
Material Safety Data Sheet
Section1. Identification of the substance
Product Name:6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
Synonyms:
Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
Section3. Composition/information on ingredients.
Ingredient name:6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
CAS number:4786-52-1
Section4. First aid measures
Skin contact:Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact:Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation:Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion:Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Section5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.
Section6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution:Wear approved mask/respirator
Hand precaution:Wear suitable gloves/gauntlets
Skin protection:Wear suitable protective clothing
Eye protection:Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.
Section7. Handling and storage
Handling:This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:
Section8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section9. Physical and chemical properties
Appearance:Not specified
Boiling point:No data
No data
Melting point:
Flash point:No data
Density:No data
Molecular formula:C7H8N2O3
Molecular weight:168.2
Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.
Section11. Toxicological information
No data.
Section12. Ecological information
No data.
Section13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.
Section14. Transportation information
Non-harzardous for air and ground transportation.
Section15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.
SECTION 16 - ADDITIONAL INFORMATION
N/A
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%
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:-0.3
2.氢键供体数量:1
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:5
6.拓扑分子极性表面积:67.8
7.重原子数量:12
8.表面电荷:0
9.复杂度:268
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
