1194-21-4

• 常用中文名：2-氨基-4-氯-6-羟基嘧啶
• 常用英文名：2-Amino-6-chloropyrimidin-4-ol
• CAS号：1194-21-4
• 分子式：C₄H₄ClN₃O
• 分子量：145.547
• 相关类别： 医药中间体 杂环化合物 嘧啶类化合物 羟基嘧啶
• 发布时间：2018-04-07 08:00:00
• 更新时间：2024-01-02 10:57:34
• 下载msds

名称

• 中文名: 2-氨基-6-氯-4-羟基嘧啶
• 英文名: 2-Amino-4-chloro-6-hydroxypyrimidine
• 中文别名: 2-氨基-4-氯-6-羟基嘧啶; 2-氨基-4-氯-6-嘧啶甲醇; 2-氨基-6-氯嘧啶-4(3H)-酮
• 英文别名: 2-amino-6-chloropyrimidin-4(1H)-one; EINECS 214-785-4; 2-Amino-6-chloro-4(1H)-pyrimidinone; 2-Amino-6-chloro-4-pyrimidinol; 2-Amino-6-chloropyrimidin-4(3H)-one; MFCD00006093; 2-Amino-4-chloro-6-pyrimidinol; 2-amino-6-chloro-1H-pyrimidin-4-one; 2-amino-6-chloropyrimidin-4-ol; 4-Pyrimidinol, 2-amino-6-chloro-

物化性质

• 密度: 1.6±0.1 g/cm3
• 沸点: 413.7±48.0 °C at 760 mmHg
• 熔点: 252 °C (dec.)(lit.)
• 分子式: C₄H₄ClN₃O
• 分子量: 145.547
• 闪点: 204.0±29.6 °C
• 精确质量: 145.004288
• PSA: 72.03000
• LogP: 0.12
• 外观性状: 固体;White to Light yellow to Light orange powder to crystal
• 蒸汽压: 0.0±1.0 mmHg at 25°C
• 折射率: 1.680
• 储存条件:

  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:

  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

• 分子结构:

  1、 摩尔折射率：33.44

  2、 摩尔体积（m³/mol）：88.5

  3、 张比容（90.2K）：272.2

  4、 表面张力（dyne/cm）: 89.4

  5、 介电常数：无可用

  6、 偶极距（10 ^-24cm ³）：无可用

  7、 极化率：13.25

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.5

  2.氢键供体数量:2

  3.氢键受体数量:1

  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

• 更多:

  1. 性状：未确定

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：252

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,8mm）：未确定

  7. 折射率（n20/D）：未确定

  8. 闪点（ºC,8mm）：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（psi,55ºC）：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

MSDS

Name: 2-Amino-6-chloro-4-pyrimidinol hydrate 95% Material Safety Data Sheet Synonym: 4(1H)-Pyrimidinone, 2-amino-6-chloro-, hydrate CAS: 1194-21-4 Section 1 - Chemical Product MSDS Name:2-Amino-6-chloro-4-pyrimidinol hydrate 95% Material Safety Data Sheet Synonym:4(1H)-Pyrimidinone, 2-amino-6-chloro-, hydrate Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1194-21-4 2-Amino-6-chloro-4-pyrimidinol hydrate 95 unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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 extinguishing media most appropriate for the surrounding fire. 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. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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# 1194-21-4: CAS# 206658-81-3: 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: light yellow Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 252 deg C Autoignition Temperature: Not applicable. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C4H4ClN3O.xH2O Molecular Weight: 163.55 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1194-21-4: UW5995000 CAS# 206658-81-3 unlisted. LD50/LC50: Not available. Not available. Carcinogenicity: 2-Amino-6-chloro-4-pyrimidinol anhydrous - Not listed by ACGIH, IARC, or NTP. 2-Amino-6-chloro-4-pyrimidinol 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 1194-21-4: No information available. CAS# 206658-81-3: No information available. Canada CAS# 1194-21-4 is listed on Canada's DSL List. CAS# 1194-21-4 is not listed on Canada's Ingredient Disclosure List. CAS# 206658-81-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1194-21-4 is not listed on the TSCA inventory. It is for research and development use only. CAS# 206658-81-3 is not on the TSCA Inventory because it is a hydrate. It is considered to be listed if the CAS number for the anhydrous form is on the inventory (40CFR720.3(u)(2)). SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、急性毒性：小鼠静脉注射LD50：180mg/kg 生态学数据: 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。 CHEMICAL IDENTIFICATION RTECS NUMBER : UW5995000 CHEMICAL NAME : 4-Pyrimidinol, 2-amino-6-chloro- CAS REGISTRY NUMBER : 1194-21-4 LAST UPDATED : 197901 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C4-H4-Cl-N3-O MOLECULAR WEIGHT : 145.56 WISWESSER LINE NOTATION : T6N CNJ BZ DQ FG 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#02771

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36
• WGK德国: 3
• RTECS号: UW5995000
• 海关编码: 2933599090

合成路线

56-05-3 ~97% 1194-21-4

文献：Burgdorf, Lars T; Carell, Thomas Chemistry (Weinheim an der Bergstrasse, Germany), 2002 , vol. 8, # 1 p. 293 - 301

1193-21-1 ~99% 1194-21-4

文献：Hoffmann-La Roche Inc. Patent: US4939252 A1, 1990 ;

56-09-7 ~40% 1194-21-4

文献：Aoyagi; Yanada; Bessho; Yoneda; Armarego Journal of Heterocyclic Chemistry, 1991 , vol. 28, # 6 p. 1537 - 1539

5734-64-5 ~% 1194-21-4

文献：Journal of the Chemical Society, , p. 1497,1499

上下游产品

上游产品  4
56-05-3 1193-21-1 56-09-7 5734-64-5
下游产品  4
1007-99-4 164525-11-5 56-05-3 5457-91-0

海关

海关编码	2933599090
中文概述	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
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%