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

• ChemBase编号: 172741
• 分子式: C10H14ClNO3
• 平均质量: 231.67606
• 单一同位素质量: 231.06622099
• SMILES: c1(ccc2c(c1)OCO2)C(CN)OC.Cl
• Canonical SMILES: COC(c1ccc2c(c1)OCO2)CN.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c1-12-10(5-11)7-2-3-8-9(4-7)14-6-13-8;/h2-4,10H,5-6,11H2,1H3;1H
• InChIKey: ZHNORTNVWOAKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-methoxyethan-1-amine hydrochloride
• IUPAC传统名: boh (drug) hydrochloride
• 别名: β-Methoxy-1,3-benzodioxole-5-ethanamine Hydrochloride; β-Methoxy Homopiperonylamine Hydrochloride

登记号

• CAS号: 98537-37-2
• PubChem SID: 164228651
• PubChem CID: 71750002

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1755514
• LogD (pH = 7.4): -0.8782656
• Log P: 0.7350393
• 摩尔折射率: 51.012 cm^3
• 极化性: 20.536903 Å^3
• 极化表面积: 53.71 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 - M226145

Ring-substituted β-methoxyphenethylamines: a new class of psychotomimetic agents active in man. These substances are more potent than the corresponding phenethylamines (lacking a β-methoxy group) but less potent than the correspondingly substituted amp

参考文献

• Lemaire, D., et al.: J. Pharmacy Pharmacol., 37, 575 (1985)