1-(1H-indol-3-yl)butan-2-amine

• ChemBase编号: 1331
• 分子式: C12H16N2
• 平均质量: 188.26884
• 单一同位素质量: 188.13134852
• SMILES: [nH]1c2c(c(CC(N)CC)c1)cccc2
• Canonical SMILES: CCC(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3
• InChIKey: ZXUMUPVQYAFTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-3-yl)butan-2-amine
• IUPAC传统名: α-ethyltryptamine; 1-(1H-indol-3-yl)butan-2-amine
• 别名: Alpha-ethyltryptamine; Alpha-Ethyltryptamine; 3-(2-Aminobutyl)indole; Etryptamine

登记号

• CAS号: 2235-90-7
• PubChem SID: 46507084; 160964791
• PubChem CID: 8367

理论计算性质

JChem

• Acid pKa: 17.134817
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -0.5927
• LogD (pH = 7.4): -0.03214526
• Log P: 2.425535
• 摩尔折射率: 59.3157 cm^3
• 极化性: 24.465405 Å^3
• 极化表面积: 41.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -2.59
• 溶解度: 4.81e-01 g/l

分子性质

理化性质

• 溶解度: 0.51 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

药理学性质

• 生物活性机理: CNS stimulant; MAO inhibitor

产品相关信息

• 应用领域: Antidepressant; CNS stimulant; Psychostimulant

详细说明

DrugBank - DB01546

• Drug Groups: illicit; experimental
• External Links: Wikipedia

参考文献

• Heinzelman, R.V. et al., J.O.C., 1960, 25, 1548, (synth)
• U.K. Pat., 1963, 933 786; CA, 60, 1705, (synth)
• Cerletti, A. et al., Adv. Pharmacol., 1968, 6, 233, (pharmacol)
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, AJB250