2-[2-(2H3)methyl(4,5,6,7-2H4)-1H-indol-3-yl]ethan-1-amine

• ChemBase编号: 174454
• 分子式: C11H14N2
• 平均质量: 174.24226
• 单一同位素质量: 174.11569846
• SMILES: c1ccc2c(c1)[nH]c(c2CCN)C
• Canonical SMILES: NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3
• InChIKey: CPVSLHQIPGTMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(^2H₃)methyl(4,5,6,7-^2H₄)-1H-indol-3-yl]ethan-1-amine
• IUPAC传统名: 2-[2-(^2H₃)methyl(4,5,6,7-^2H₄)-1H-indol-3-yl]ethanamine
• 别名: 2-Methyl-1H-indole-3-ethanamine-d7; 3-(2-Aminoethyl)-2-methyl-indole-d7; 2-Methyltryptamine-d7

登记号

• PubChem SID: 164230364
• PubChem CID: 71750655

理论计算性质

• Acid pKa: 17.285955
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.3212371
• LogD (pH = 7.4): -0.5795234
• Log P: 1.6859988
• 摩尔折射率: 55.5226 cm^3
• 极化性: 22.639196 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

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Semi Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - M331932

Key starting material in the synthesis of the histone deacetylase inhibitor LBH589.

参考文献

• Harada, H., et al.: Bioorg. Med. Chem. Lett., 13, 1301 (2003)
• Harada, H., et al.: Chem. Pharm. Bull., 53, 184 (2003)