2-(7-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase编号: 34166
• 分子式: C11H14N2
• 平均质量: 174.24226
• 单一同位素质量: 174.11569846
• SMILES: c1cc(c2c(c1)c(c[nH]2)CCN)C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCN
• InChI: InChI=1S/C11H14N2/c1-8-3-2-4-10-9(5-6-12)7-13-11(8)10/h2-4,7,13H,5-6,12H2,1H3
• InChIKey: SGGBZKQTWMKXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC传统名: 7-methyltryptamine
• 别名: 7-甲基色胺; 2-(7-Methyl-1H-indol-3-yl)ethanamine; NSC 91540; 7-Methyltryptamine; 2-(7-methyl-1H-indol-3-yl)ethan-1-amine; 7-METHYLTRYPTAMINE

登记号

• CAS号: 14490-05-2
• EC号: 238-498-9
• MDL号: MFCD00069711
• PubChem SID: 24897208; 160997473
• PubChem CID: 26714

理论计算性质

• Acid pKa: 17.491219
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.007891
• LogD (pH = 7.4): -0.2730573
• Log P: 1.9998589
• 摩尔折射率: 55.4141 cm^3
• 极化性: 22.535849 Å^3
• 极化表面积: 41.81 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

• 熔点: 125 - 127°C
• 疏水性(logP): 1.922

安全信息

• 保存条件: 2-8°C
• 保存注意事项: IRRITANT
• RTECS编号: NL4300000
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 95%

详细说明

MP Biomedicals - 02155678

Crystalline

Sigma Aldrich - M8002

Application

• Reactant for preparation of β-carbolines via diastereo- and enantioselective Bronsted acid catalyzed N-acyliminium cyclization cascades1
• Reactant for preparation of substituted tetrahydro-β-carbolines as potential agents for treatment of human papillomavirus infection (HPV)2
• Reactant for asymmetric synthesis of nitrogen heterocycles via Bronsted acid-catalyzed N-acyliminium cyclization cascade3
• Reactant for amidation reactions4
• Reactant for preparation of potent β3-adrenergic receptor agonists5
• Reactant for preparation of tryptamine-based sulfonamides as potent and selective inhibitors of 15-lipoxygenase6