1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride

• ChemBase编号: 173663
• 分子式: C16H22ClNO3
• 平均质量: 311.80378
• 单一同位素质量: 311.12882125
• SMILES: c12c(ccc(c1)C(=O)C(CCC)N1CCCC1)OCO2.Cl
• Canonical SMILES: CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1.Cl
• InChI: InChI=1S/C16H21NO3.ClH/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14;/h6-7,10,13H,2-5,8-9,11H2,1H3;1H
• InChIKey: PYQZNWFQAMFAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-2-(pyrrolidin-1-yl)pentan-1-one hydrochloride
• IUPAC传统名: methylenedioxypyrovalerone hydrochloride
• 别名: 1-(1,3-Benzodioxol-5-yl)-2-(1-pyrrolidinyl)-1-pentanone Hydrochloride; 3',4'-(Methylenedioxy)-2-(1-pyrrolidinyl)valerophenone Hydrochloride; Methylenedioxypyrovalerone; 1-(3',4'-Methylenedioxyphenyl)-2-pyrrolidino-1-pentanone Hydrochloride; MDPV; Methylenedioxy Pyrovalerone Hydrochloride

登记号

• CAS号: 24622-62-6
• PubChem SID: 164229573
• PubChem CID: 24820602

理论计算性质

• Acid pKa: 17.909422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1769569
• LogD (pH = 7.4): 2.7279174
• Log P: 2.987278
• 摩尔折射率: 76.8166 cm^3
• 极化性: 30.212915 Å^3
• 极化表面积: 38.77 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: White Solid
• 熔点: 229-234°C

安全信息

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

详细说明

Toronto Research Chemicals - M304080

Methylenedioxy pyrovalerone (MDPV) is a central nervous system stimulant drug and a constituent of the recreational drug mixture “bath salts”.

参考文献

• de Boer, D., et al.: Pharm. World Sci., 26, 110 (2004)
• Matsumoto, T., et al.: J. Health Sci., 52, 805 (2004)
• Chen, B., et al.: Talanta, 74, 512 (2004)