1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

• ChemBase编号: 177222
• 分子式: C16H24ClNO
• 平均质量: 281.82086
• 单一同位素质量: 281.15464207
• SMILES: c1c(ccc(c1)C(=O)C(CCC)N1CCCC1)C.Cl
• Canonical SMILES: CCCC(C(=O)c1ccc(cc1)C)N1CCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14;/h7-10,15H,3-6,11-12H2,1-2H3;1H
• InChIKey: MWRACNBZNVAJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
• IUPAC传统名: pyrovalerone hydrochloride
• 别名: 1-(4-Methylphenyl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride; 4'-Methyl-2-(1-pyrrolidinyl)valerophenone Hydrochloride; 1-(p-Methylphenyl)-2-pyrrolidyl-1-pentanone Hydrochloride; Centroton; F 1983; Sp 1059; Thymergix; Pyrovalerone Hydrochloride

登记号

• CAS号: 1147-62-2
• PubChem SID: 164233132
• PubChem CID: 14372

理论计算性质

• Acid pKa: 18.048689
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4771571
• LogD (pH = 7.4): 3.2322004
• Log P: 3.877466
• 摩尔折射率: 76.0909 cm^3
• 极化性: 29.543032 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 171-174°C

安全信息

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

详细说明

Toronto Research Chemicals - P997750

A CNS stimulant. Controlled substance (stimulant).

参考文献

• Stille, et al.: Arzneim.-Forsch., 13, 871 (1963)
• Michaelis, et al.: J. Med. Chem., 13, 497 (1963)