1-{4-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride

• ChemBase编号: 171187
• 分子式: C21H28ClNO4
• 平均质量: 393.90432
• 单一同位素质量: 393.17068606
• SMILES: c1cc(cc(c1C(=O)CCc1ccccc1)OCC(CNCCC)O)O.Cl
• Canonical SMILES: CCCNCC(COc1cc(O)ccc1C(=O)CCc1ccccc1)O.Cl
• InChI: InChI=1S/C21H27NO4.ClH/c1-2-12-22-14-18(24)15-26-21-13-17(23)9-10-19(21)20(25)11-8-16-6-4-3-5-7-16;/h3-7,9-10,13,18,22-24H,2,8,11-12,14-15H2,1H3;1H
• InChIKey: WKRSKHMUIJZGKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride
• IUPAC传统名: 1-{4-hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one hydrochloride
• 别名: 1-[4-Hydroxy-2-[2-hydroxy-3-(propylamino)propoxy]phenl]-3-phenyl-1-propanone Hydrochloride; 4-Hydroxy Propafenone Hydrochloride

登记号

• CAS号: 86383-31-5
• PubChem SID: 164227097
• PubChem CID: 45039497

理论计算性质

• Acid pKa: 7.807983
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.24346387
• LogD (pH = 7.4): 1.6554015
• Log P: 2.0961137
• 摩尔折射率: 102.1873 cm^3
• 极化性: 39.97473 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 117-119°C

安全信息

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

详细说明

Toronto Research Chemicals - H952445

A metabolite of Propafenone.

参考文献

• Hege, H.G., et al.: Eur. J. Drug Metab. Pharmacokinet., 9, 41 (1984)