fluorocytosine

中文别名：氟胞嘧啶
中文释义：5-氟胞嘧啶;4-氨基-5-氟-2(1H)-嘧啶酮氟胞嘧啶安拉喷5-氟氧胺嘧啶5-氟胞嗪4-氨基-5-氟嘧啶酮-2(1H);5-氟氧胺嘧啶;氟胞嘧啶;4-氨基-5-氟-2(1H)-嘧啶酮;安拉喷;5-氟胞嗪;4-氨基-5-氟嘧啶酮-2(1H)
英文别名：flucytosine;
4-amino-5-fluoro-2-pyrimidone;
Flucytosin;
4-amino-5-fluoro-1,2-dihydropyrimidin-2-one;
Fluocytosine;
4-amino-5-fluoro-2(1H)-pyrimidinone,Flucytosine;
4-Amino-5-fluoro-2(1H)-pyrimidinone;
Fluorcytosine;
4-Amino-5-fluoro-2-hydroxypyrimidine;
4-amino-5-fluoro-2(1H)-pyrimidinone,5-Fluorocytosine,Flucytosine;
Ancotil;
5-Fluorocytosine;
6-amino-5-fluoro-1H-pyrimidin-2-one;
Flucytosine;
5-Fluorocytosin;
Ancobon;
5-Fluorocystosine
cas No.：2022-85-7
分子式：
C₄H₄FN₃O
分子量：129.09
精确分子量：129.03400
PSA：71.77000
MDL：MFCD00006035
InChI：InChI=1/C4H4FN3O/c5-8-2-1-3(6)7-4(8)9/h1-2H,(H2,6,7,9)
分子结构式：

物化性质

外观与性状：

白色结晶固体

密度：

1.73g/cm3

熔点：

298-300 °C (dec.)(lit.)

沸点：

298ºC

闪点：

96.4°C

水溶解性：

1.5g/100mL (25 ºC)

折射率：

1.613

蒸汽压：

0.0492mmHg at 25°C

存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应，避免氧化物

其它信息：

1. 性状：晶体状粉末

2. 密度（g/mL,25ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：297

5. 沸点（ºC）：未确定

6. 沸点（ºC，2mmHg）：未确定

7. 折射率：未确定

8. 闪点（°F）：未确定

9. 比旋光度（ºF）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,20ºC）：未确定

12. 饱和蒸气压（kPa,25ºC）：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：能溶解于水的,在乙醇中微溶；在氯仿、乙醚中几乎不溶；在稀盐酸或稀氢氧化钠溶液中易溶。

安全信息

外观与性状：

白色结晶固体

密度：

1.73g/cm3

熔点：

298-300 °C (dec.)(lit.)

沸点：

298ºC

闪点：

96.4°C

水溶解性：

1.5g/100mL (25 ºC)

折射率：

1.613

蒸汽压：

0.0492mmHg at 25°C

存储条件/存储方法：

保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

稳定性相关：

如果遵照规格使用和储存则不会分解，未有已知危险反应，避免氧化物

其它信息：

1. 性状：晶体状粉末

2. 密度（g/mL,25ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：297

5. 沸点（ºC）：未确定

6. 沸点（ºC，2mmHg）：未确定

7. 折射率：未确定

8. 闪点（°F）：未确定

9. 比旋光度（ºF）：未确定

10. 自燃点或引燃温度（ºC）：未确定

11. 蒸气压（kPa,20ºC）：未确定

12. 饱和蒸气压（kPa,25ºC）：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：能溶解于水的,在乙醇中微溶；在氯仿、乙醚中几乎不溶；在稀盐酸或稀氢氧化钠溶液中易溶。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :: HA6040000

CHEMICAL NAME :: Cytosine, 5-fluoro-

CAS REGISTRY NUMBER :: 2022-85-7

LAST UPDATED :: 199801

DATA ITEMS CITED :: 14

MOLECULAR FORMULA :: C4-H4-F-N3-O

MOLECULAR WEIGHT :: 129.11

WISWESSER LINE NOTATION :: T6MVNJ DZ EF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Human - woman

DOSE/DURATION :: 1080 mg/kg/10D-I

TOXIC EFFECTS :: Brain and Coverings - other degenerative changes Behavioral - changes in motor activity (specific assay) Behavioral - ataxia

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >15 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3811 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3336 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >600 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >15 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1190 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 1 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TYPE OF TEST :: Mutation in microorganisms

TEST SYSTEM :: Yeast - Saccharomyces cerevisiae

DOSE/DURATION :: 8 mg/L

REFERENCE :: MGGEAE Molecular and General Genetics. (Springer-Verlag, Heidelberger Pl. 3, D-1000 Berlin 33, Fed. Rep. Ger.) V.99- 1967- Volume(issue)/page/year: 146,253,1976 *** REVIEWS *** TOXICOLOGY REVIEW 32XPAD "Teratology," Berry, C.L., and D.E. Poswillo, eds., New York, Springer, 1975 Volume(issue)/page/year: -,49,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6122 No. of Facilities: 53 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 1033 (estimated) No. of Female Employees: 480 (estimated)

毒理学数据：

1、急性毒性：女人经口TDLo：1080mg/kg/10D-I；大鼠经口LD50：>15mg/kg；大鼠经腹腔LD50：3811mg/kg；大鼠经皮下LD50：3336mg/kg；大鼠经静脉LD50：>600mg/kg；小鼠经口LC50：>15mg/kg；小鼠经腹腔LC50：1190mg/kg；小鼠经皮下LC50：1mg/kg；小鼠经静脉LC50：500mg/kg；

2、致突变性

微生物的DNA抑制：100mg/L；

微生物突变：100mg/L；

酿酒酵母突变：8mg/L。

生态数据：: 对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。

MSDS

Name:	5-Fluorocytosine 98% Material Safety Data Sheet
Synonym:
CAS:	2022-85-7

Section 1 - Chemical Product MSDS Name:5-Fluorocytosine 98% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2022-85-7	5-Fluorocytosine		217-968-7

Hazard Symbols: XN
Risk Phrases: 40
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Limited evidence of a carcinogenic effect.Light sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
No hazard expected in normal industrial use.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Prolonged or repeated exposure may cause adverse reproductive effects.
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:
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. Store protected from light.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Keep refrigerated. (Store below 4C/39F.)
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2022-85-7: 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: white
Odor: odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 296 deg C dec
Autoignition Temperature: Not available.
Flash Point: 296 deg C ( 564.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 296 deg C
Solubility in water: IN WATER: 1.5 G/100 ML (25C)
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 129.09
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, light, excess heat, exposure to flame.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2022-85-7: HA6040000 LD50/LC50:
CAS# 2022-85-7: Oral, rat: LD50 = >15 gm/kg.
Carcinogenicity:
5-Fluorocytosine - 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: XN
Risk Phrases:
R 40 Limited evidence of a carcinogenic effect.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
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# 2022-85-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 2022-85-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2022-85-7 is not listed on the TSCA inventory.
It is for research and development use only.

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）:-0.9

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:0

5.互变异构体数量:9

6.拓扑分子极性表面积67.5

7.重原子数量:9

8.表面电荷:0

9.复杂度:208

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