1-(2H-1,3-benzodioxol-5-yl)-2-[(2H5)ethylamino]propan-1-one

• ChemBase编号: 168705
• 分子式: C12H15NO3
• 平均质量: 221.2524
• 单一同位素质量: 221.10519335
• SMILES: c1(ccc2c(c1)OCO2)C(=O)C(NCC)C
• Canonical SMILES: CCNC(C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
• InChIKey: MJEMIOXXNCZZFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₅)ethylamino]propan-1-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-2-[(^2H₅)ethylamino]propan-1-one
• 别名: 1-(1,3-Benzodioxol-5-yl)-2-(ethylamino-d5)-1-propanone; 2-(Ethylamino-d5)-1-(3,4-methylenedioxyphenyl)propan-1-one; Ethylone-d5

登记号

• PubChem SID: 162262837
• PubChem CID: 71316650

理论计算性质

• Acid pKa: 18.490686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87689984
• LogD (pH = 7.4): 0.8572362
• Log P: 1.5881495
• 摩尔折射率: 59.6045 cm^3
• 极化性: 23.580496 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - E925342

Labelled Ethylone. A forensic methylenedioxycathinone (MDCATH) analog. The MDCATH analogs represent a potentially new series of "designer drugs" whose chemical characteristics have not previously been reported.

参考文献

• Glennon, R., et al.: Biol. Psychiatry, 17, 807 (1982)
• Glennon, R., et al.: Eur. J. Pharmacol., 99, 249 (1982)
• Nichols, D., et al.: J. Med. Chem., 29, 2009 (1982)
• Shulgin, A., et al.: J. Forensic Sci., 35, 8 (1982)