2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine

• ChemBase编号: 70057
• 分子式: C9H11NO2
• 平均质量: 165.18914
• 单一同位素质量: 165.0789786
• SMILES: NCCc1cc2c(cc1)OCO2
• Canonical SMILES: NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H11NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6,10H2
• InChIKey: RRIRDPSOCUCGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)ethan-1-amine
• IUPAC传统名: methylenedioxyphenethylamine
• 别名: 2-(1,3-benzodioxol-5-yl)ethanamine; 3,4-Methylenedioxyphenethylamine; 1,3-benzodioxolyl-5-ethanamine3,4-methylenedioxy-2-phenylethylamine; Methylenedioxyphenethylamine; 1,3-Benzodioxole-5-ethanamine; 5-(2-Aminoethyl)benzodioxole; 2-(Benzo[d][1,3]dioxol-5-yl)ethanamine; 3,4-(Methylenedioxy)phenethylamine; Homopiperonylamine; 3,4-(Methylenedioxyphenyl)ethylamine

登记号

• CAS号: 1484-85-1
• MDL号: MFCD00060509
• PubChem SID: 162035782
• PubChem CID: 73874
• 维基百科标题: Methylenedioxyphenethylamine

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9987578
• LogD (pH = 7.4): -1.2906759
• Log P: 1.010909
• 摩尔折射率: 45.0533 cm^3
• 极化性: 17.920794 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless to Pale Yellow Liquid
• 熔点: 16 - 18°C
• 沸点: 146-148°C/10 mm
• 疏水性(logP): 0.998

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• TSCA收录: false

药理学性质

• 给药途径: Various
• 法定药品分级: IV-P (Poland)

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - M304000

A metabolite of Dopamine analogs.

参考文献

• Goodwin, B.L., et al.: Xenobiotica, 24, 129 (1994)
• Berry, M., et al.: J. Neurochem., 90, 257 (1994)
• Miller, G., et al.: J. Pharmacol. Exp. Ther., 313, 983 (1994)
• Reese, E., et al.: J. Pharmacol. Exp. Ther., 321, 178 (1994)