5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride

• ChemBase编号: 176860
• 分子式: C20H21ClFNO3S
• 平均质量: 409.9020432
• 单一同位素质量: 409.09147044
• SMILES: Cl.c1ccc(c(c1)C(N1CCc2c(C1)cc(s2)OC(=O)C)C(=O)C1CC1)F
• Canonical SMILES: CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1.Cl
• InChI: InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H
• InChIKey: JALHGCPDPSNJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate hydrochloride
• IUPAC传统名: prasugrel hydrochloride
• 别名: 2-[2-(Acetyloxy)-6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone Hydrochloride; CS 747; Effient; LY 640315; Prasugrel Hydrochloride(Discontinued)

登记号

• CAS号: 389574-19-0
• PubChem SID: 164232770
• PubChem CID: 10158453

理论计算性质

• Acid pKa: 14.248824
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0139766
• LogD (pH = 7.4): 4.3019633
• Log P: 4.3072057
• 摩尔折射率: 96.8121 cm^3
• 极化性: 37.506584 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 173-175°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - P701150

A novel antiplatelet agent; it is a third-generation thienopyridine. Antiplatelet agent Prasugrel showed greater platelet inhibition and decreased incidence of ischemic events than Clopidogrel but may induce increased incidence of bleeding in patient with

参考文献

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• Jernberg, T., et al.: Eur. Heart J., 27, 1166 (2005)
• Farid, N., et al.: Drug Metab. Dispos., 35, 1096 (2005)
• Farid, N., et al.: Clin. Pharmacol. Ther., 81, 735 (2005)
• Jakubowski, J., et al.: J.