110862-48-1

• 常用中文名：阿伐他汀
• 常用英文名：(rel)-Atorvastatin
• CAS号：110862-48-1
• 分子式：C₃₃H₃₅FN₂O₅
• 分子量：558.640
• 相关类别： 原料药 循环系统用药 调节血脂药
• 发布时间：2018-03-05 08:00:00
• 更新时间：2024-01-02 07:11:36
• (rel)-Atorvastatin 是 Atorvastatin 的一个相对构型。Atorvastatin 是一种具有口服活性的 HMG-CoA 还原酶抑制剂,具有有效降低血脂的能力。Atorvastatin 以 IC50 值分别为 0.39 μM 和 2.39 μM 来抑制人 SV-SMC 细胞的增殖和侵袭。

名称

• 中文名: 阿托伐他汀
• 英文名: Atorvastatin
• 中文别名: 阿伐他汀
• 英文别名: 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βS,δS)-; (3S,5S)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid; UNII:36TN91XZ0V; 1h-pyrrole-1-heptanoic acid

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 722.2±60.0 °C at 760 mmHg
• 分子式: C₃₃H₃₅FN₂O₅
• 分子量: 558.640
• 闪点: 390.6±32.9 °C
• 精确质量: 558.252991
• PSA: 111.79000
• LogP: 4.13
• 蒸汽压: 0.0±2.5 mmHg at 25°C
• 折射率: 1.603
• 储存条件: 室温，干燥
• 分子结构:

  1、摩尔折射率：155.21

  2、摩尔体积（cm³/mol）：451.9

  3、等张比容（90.2K）：1176.6

  4、表面张力（dyne/cm）：45.9

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：61.53

  7、单一同位素质量：558.253 Da

  8、标称质量：558 Da

  9、平均质量：558.6398 Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：5

  2、 氢键供体数量：4

  3、 氢键受体数量：6

  4、 可旋转化学键数量：12

  5、 互变异构体数量：2

  6、 拓扑分子极性表面积（TPSA）：112

  7、 重原子数量：41

  8、 表面电荷：0

  9、 复杂度：822

  10、同位素原子数量：0

  11、确定原子立构中心数量：2

  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

生物活性

• 描述: (rel)-Atorvastatin 是 Atorvastatin 的一个相对构型。Atorvastatin 是一种具有口服活性的 HMG-CoA 还原酶抑制剂,具有有效降低血脂的能力。Atorvastatin 以 IC50 值分别为 0.39 μM 和 2.39 μM 来抑制人 SV-SMC 细胞的增殖和侵袭。
• 相关类别:
  信号通路 >> 代谢酶/蛋白酶 >> HMG-CoA还原酶(HMGCR)
  信号通路 >> 自噬 >> 自噬
  研究领域 >> 炎症/免疫
  研究领域 >> 代谢疾病
• 参考文献:

  [1]. Santodomingo-Garzón T, et al. Atorvastatin inhibits inflammatory hypernociception. Br J Pharmacol. 2006 Sep;149(1):14-22.

  [2]. Turner NA, et al. Comparison of the efficacies of five different statins on inhibition of human saphenous vein smooth muscle cell proliferation and invasion. J Cardiovasc Pharmacol. 2007 Oct;50(4):458-61.

  [3]. Nawrocki, J.W., et al., Reduction of LDL cholesterol by 25% to 60% in patients with primary hypercholesterolemia by atorvastatin, a new HMG-CoA reductase inhibitor. Arterioscler Thromb Vasc Biol, 1995. 15(5): p. 678-82.

  [4]. Ming-Bai Hu, et al. Atorvastatin induces autophagy in MDA-MB-231 breast cancer cells. Ultrastruct Pathol. Sep-Oct 2018;42(5):409-415.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: Atorvastatin calcium Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:Atorvastatin calcium CAS number:110862-48-1 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:C66H68CaF2N4O10 Molecular weight:1155.4 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen fluoride. 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

安全

• 海关编码: 2942000000

海关

海关编码	2942000000