7-(2H3)methoxy-1-methyl-9H-pyrido[3,4-b]indole

• ChemBase编号: 169845
• 分子式: C13H12N2O
• 平均质量: 212.24718
• 单一同位素质量: 212.09496301
• SMILES: c12c3c([nH]c1cc(cc2)OC)c(ncc3)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ccnc1C
• InChI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
• InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(^2H₃)methoxy-1-methyl-9H-pyrido[3,4-b]indole
• IUPAC传统名: 7-(^2H₃)methoxy-1-methyl-9H-pyrido[3,4-b]indole
• 别名: 7-(Methoxy-d3)-1-methyl-9H-pyrido[3,4-b]indole; 1-Methyl-7-(methoxy-d3)-β-carboline; Banisterin-d3; Banisterine-d3; Harmin-d3; Leucoharmine-d3; Telepathin-d3; Telepathine-d3; Yagein-d3; Yageine-d3; Harmine-d3

登记号

• CAS号: 1216704-96-9
• PubChem SID: 162263977
• PubChem CID: 46781680

理论计算性质

• Acid pKa: 13.542986
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1702937
• LogD (pH = 7.4): 1.8238173
• Log P: 1.8469121
• 摩尔折射率: 62.37 cm^3
• 极化性: 26.534254 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H105252

A labelled CNS stimulant.

参考文献

• Chen, K.K., et al.: J. Pharmacol. Exp. Ther., 79, 127 (1943)
• DiStefano, S., et al.: J. Pharmacol. Exp. Ther., 174, 456 (1943)