N-(2H3)methyl-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-6-amine

• ChemBase编号: 173662
• 分子式: C11H13NO2
• 平均质量: 191.22642
• 单一同位素质量: 191.09462866
• SMILES: c12c(cc3c(c1)CC(C3)NC)OCO2
• Canonical SMILES: CNC1Cc2c(C1)cc1c(c2)OCO1
• InChI: InChI=1S/C11H13NO2/c1-12-9-2-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9,12H,2-3,6H2,1H3
• InChIKey: KNZKMFXEUONVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(^2H₃)methyl-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-6-amine
• IUPAC传统名: N-(^2H₃)methyl-2H,5H,6H,7H-indeno[5,6-d][1,3]dioxol-6-amine
• 别名: 6,7-Dihydro-N-(methyl-d3)-5H-indeno[5,6-d]-1,3-dioxol-6-amine; MDMAI-d3; 5,6-Methylenedioxy-N-methyl-2-aminoindane-d3

登记号

• PubChem SID: 164229572
• PubChem CID: 71750325

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6728696
• LogD (pH = 7.4): -0.9288754
• Log P: 1.543145
• 摩尔折射率: 52.8077 cm^3
• 极化性: 20.795786 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M304067

Labelled 5,6-Methylenedioxy-N-methyl-2-aminoindane (M304065). 5,6-Methylenedioxy-2-(N-methyl)aminoindane is a central nervous system stimulant, similar to amphetamines. 5,6-Methylenedioxy-2-(N-methyl)aminoindane is a non-neurotoxic recreational drug used

参考文献

• Oberlender, R., et al.: J. Pharmacol. Exp. Therap., 255, 1098 (1990)
• Malmusi, L., et al.: Med. Chem. Res., 6, 412 (1990)