[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](2H3)methylamine hydrochloride

• ChemBase编号: 173651
• 分子式: C11H16ClNO2
• 平均质量: 229.70324
• 单一同位素质量: 229.08695644
• SMILES: c12c(ccc(c1)CC(NC)C)OCO2.Cl
• Canonical SMILES: CNC(Cc1ccc2c(c1)OCO2)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10;/h3-4,6,8,12H,5,7H2,1-2H3;1H
• InChIKey: LUWHVONVCYWRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](^2H₃)methylamine hydrochloride
• IUPAC传统名: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](^2H₃)methylamine hydrochloride
• 别名: N,α-Dimethyl-1,3-benzodioxole-5-ethanamine-d3 Hydrochloride; 3,4-Methylenedioxymethylamphetamine-d3 Hydrochloride; Ecstasy-d3 Hydrochloride; MDMA-d3 Hydrochloride; NSC 168383-d3; 3,4-Methylenedioxy Methamphetamine-d3 Hydrochloride

登记号

• PubChem SID: 164229561
• PubChem CID: 71750315

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3648726
• LogD (pH = 7.4): -0.76064247
• Log P: 1.8600644
• 摩尔折射率: 54.2467 cm^3
• 极化性: 21.603134 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M303987

Labelled 3,4-Methylenedioxymethamphetamine (MDMA), an Entactogen; It is the N-methyl derivative of MDA. The (S)-form of MDMA possesses more potent CNS activity than the (R) form of MDMA.MDMA is controlled substance (hallucinogen).

参考文献

• Ellison, G., et al.: Science, 201, 276 (1978)
• Escubedo, E., et al.: J. Pharmacol. Exp. Ther., 315, 658 (1978)
• Fayuk, D., et al.: J. Physiol., 566, 759 (1978)
• Tretter, L., et al.: Neurochem. Int., 50, 139 (1978)