138907-68-3

• 常用中文名：5-氨基-1-(4-氟苯)吡唑-4-羧酸乙酯
• 常用英文名：ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate
• CAS号：138907-68-3
• 分子式：C₁₂H₁₂FN₃O₂
• 分子量：249.24100
• 发布时间：2018-12-31 16:01:55
• 更新时间：2024-01-08 17:35:35

名称

• 中文名: 5-氨基-1-(4-氟苯)吡唑-4-羧酸乙酯
• 英文名: Ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
• 中文别名: 5-氨基-1-(4-氟苯基)-1H-吡唑-4-羧酸乙酯; 5-氨基-1-（4-氟苯基）-1H-吡唑-4-羧酸乙酯; 5-氨基-1-(4-氟苯基)吡唑-4-羧酸乙酯
• 英文别名: MFCD00173917; ethyl 5-amino-1-(4-fluorophenyl)-1h-pyrazole-4-carboxylate; ethyl 5-amino-1-(4-fluorophenyl)pyrazole-4-carboxylate

物化性质

• 密度: 1.471g/cm3
• 沸点: 263.4ºC at 760 mmHg
• 熔点: 153 °C
• 分子式: C₁₂H₁₂FN₃O₂
• 分子量: 249.24100
• 闪点: 113.1ºC
• 精确质量: 249.09100
• PSA: 70.14000
• LogP: 2.35150
• 蒸汽压: 0.0103mmHg at 25°C
• 折射率: 1.531
• 储存条件: 室温，干燥
• 分子结构:

  1、摩尔折射率：63.6

  2、摩尔体积（cm³/mol）：186.9

  3、等张比容（90.2K）：486.6

  4、表面张力（dyne/cm）：45.9

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：25.21

  7、单一同位素质量：249.091355 Da

  8、标称质量：249 Da

  9、平均质量：249.241 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:2.4

  2.氢键供体数量:1

  3.氢键受体数量:5

  4.可旋转化学键数量:4

  5.互变异构体数量:4

  6.拓扑分子极性表面积70.1

  7.重原子数量:18

  8.表面电荷:0

  9.复杂度:295

  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,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：153

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,KPa）：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（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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: Ethyl 5-amino-1-(4-fluorophenyl)-1h-pyrazole-4-carboxylate 97% Material Safety Data Sheet Synonym: CAS: 138907-68-3 Section 1 - Chemical Product MSDS Name:Ethyl 5-amino-1-(4-fluorophenyl)-1h-pyrazole-4-carboxylate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 138907-68-3 Ethyl 5-amino-1-(4-fluorophenyl)-1H-py 97% unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Harmful if swallowed. 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: Harmful if swallowed. May cause irritation of the digestive tract. 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# 138907-68-3: 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: beige Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 149 - 150 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: C12H12FN3O2 Molecular Weight: 249 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, acid chlorides. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 138907-68-3 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate - Not listed by ACGIH, IARC, or NTP. 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 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. R 22 Harmful if swallowed. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 138907-68-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 138907-68-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 138907-68-3 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39
• 海关编码: 2933199090

合成路线

823-85-8 94-05-3 ~69% 138907-68-3

文献：CHROMA THERAPEUTICS LTD. Patent: WO2008/53136 A1, 2008 ; Location in patent: Page/Page column 35-36 ; WO 2008/053136 A1

94-05-3 ~75% 138907-68-3

文献：Pfizer Inc. Patent: US5064851 A1, 1991 ; US 5064851 A

42466-67-1 823-85-8 ~73% 138907-68-3

文献：Sutherland, Hamish S.; Blaser, Adrian; Kmentova, Iveta; Franzblau, Scott G.; Wan, Baojie; Wang, Yuehong; Ma, Zhenkun; Palmer, Brian D.; Denny, William A.; Thompson, Andrew M. Journal of Medicinal Chemistry, 2010 , vol. 53, # 2 p. 855 - 866

68350-76-5 371-14-2 ~60% 138907-68-3

文献：Das, Jagabandhu; Moquin, Robert V.; Dyckman, Alaric J.; Li, Tianle; Pitt, Sidney; Zhang, Rosemary; Shen, Ding Ren; McIntyre, Kim W.; Gillooly, Kathleen; Doweyko, Arthur M.; Newitt, John A.; Sack, John S.; Zhang, Hongjian; Kiefer, Susan E.; Kish, Kevin; McKinnon, Murray; Barrish, Joel C.; Dodd, John H.; Schieven, Gary L.; Leftheris, Katerina Bioorganic and Medicinal Chemistry Letters, 2010 , vol. 20, # 23 p. 6886 - 6889

371-14-2 94-05-3 ~% 138907-68-3

文献：Journal of Medicinal Chemistry, , vol. 49, # 5 p. 1562 - 1575

海关

海关编码	2933199090
中文概述	2933199090. 其他结构上有非稠合吡唑环化合物. 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	2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%