2-[6-(benzyloxy)-1H-indol-3-yl]ethan-1-amine

• ChemBase编号: 161723
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: c1cc(cc2c1c(c[nH]2)CCN)OCc1ccccc1
• Canonical SMILES: NCCc1c[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C17H18N2O/c18-9-8-14-11-19-17-10-15(6-7-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2
• InChIKey: OCEJGMFMSWRFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(benzyloxy)-1H-indol-3-yl]ethan-1-amine
• IUPAC传统名: 2-[6-(benzyloxy)-1H-indol-3-yl]ethanamine
• 别名: 3-(2-Aminoethyl)-6-(benzyloxy)indole Hemisulfate; 2-(6-Benzyloxyindolyl)ethylamine Hemisulfate

登记号

• PubChem SID: 162255858
• PubChem CID: 3360518

理论计算性质

• Acid pKa: 17.064878
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.04627426
• LogD (pH = 7.4): 0.7915656
• Log P: 3.0532393
• 摩尔折射率: 81.4487 cm^3
• 极化性: 32.862766 Å^3
• 极化表面积: 51.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Crystalline Solid

详细说明

Toronto Research Chemicals - B285965

An intermediate in the synthesis of Bufotenine.

参考文献

• Stoll, A., et al.: Helv. Chim. Acta, 38 1452 (1955)