7-methoxy-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 178379
• 分子式: C13H15NO
• 平均质量: 201.2643
• 单一同位素质量: 201.11536411
• SMILES: c1c(cc2c(c1)c1c([nH]2)CCCC1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C13H15NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h6-8,14H,2-5H2,1H3
• InChIKey: LAOWVRRXCCBHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 2-methoxy-6,7,8,9-tetrahydro-5H-carbazole
• 别名: 7-Methoxy-2,3,4,9-tetrahydro-1H-carbazole; 2,3,4,9-Tetrahydro-7-methoxy-carbazole; NSC 298334; 1,2,3,4-Tetrahydro-7-methoxycarbazole

登记号

• CAS号: 3382-43-2
• PubChem SID: 164234289
• PubChem CID: 326654

理论计算性质

• Acid pKa: 17.189114
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.1306844
• LogD (pH = 7.4): 3.1306844
• Log P: 3.1306844
• 摩尔折射率: 61.1214 cm^3
• 极化性: 24.575102 Å^3
• 极化表面积: 25.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T293885

Byproduct formed during the formation of 1,2,3,4-Tetrahydro-5-methoxycarbazole.

参考文献

• Kuehm-Caubere, C., et al.: J. Med. Chem., 40, 1201 (1997)
• Zhao, F., et al.: J. Biochem. Mol. Toxicol., 23, 273 (1997)