2-[5-(benzyloxy)-1H-indol-3-yl]ethan-1-amine hydrochloride

• ChemBase编号: 103052
• 分子式: C17H19ClN2O
• 平均质量: 302.79856
• 单一同位素质量: 302.11859092
• SMILES: Cl.NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2
• Canonical SMILES: NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2.Cl
• InChI: InChI=1S/C17H18N2O.ClH/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13;/h1-7,10-11,19H,8-9,12,18H2;1H
• InChIKey: IUWVJCIEWSQGHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(benzyloxy)-1H-indol-3-yl]ethan-1-amine hydrochloride
• IUPAC传统名: 5-benzyloxytryptamine hydrochloride
• 别名: 5-苄氧基色胺 盐酸盐; 5-苄氧基色胺盐酸盐; 5-(phenylmethoxy)indole-3-ethanamine monohydrochloride; 5-Benzyloxytryptamine hydrochloride; 5-BENZYLOXYTRYPTAMINE HYDROCHLORIDE; 2-(5-(benzyloxy)-1H-indol-3-yl)ethanamine hydrochloride; 3-(2-Aminoethyl)-5-benzyloxyindole hydrochloride

登记号

• CAS号: 52055-23-9; 20776-45-8
• EC号: 257-626-4; 244-024-1
• MDL号: MFCD00012685
• PubChem SID: 162091210; 24891674
• PubChem CID: 2828785

理论计算性质

• Acid pKa: 17.431728
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.045168165
• LogD (pH = 7.4): 0.7756414
• Log P: 3.0532393
• 摩尔折射率: 81.4487 cm^3
• 极化性: 32.862976 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

• 熔点: 259-263°C; 260-263 °C(lit.)

安全信息

• 保存条件: 0°C
• 保存注意事项: Light Sensitive
• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 98%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C17H18N2O · HCl

详细说明

MP Biomedicals - 02150452

Hydrochloride

Sigma Aldrich - B28656

包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for preparation of:
• Indole alkaloid-based compounds for drug discovery1
• Serotonin 5-HT6 receptor ligands2