[2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine

• ChemBase编号: 165708
• 分子式: C17H25NO
• 平均质量: 259.3865
• 单一同位素质量: 259.19361443
• SMILES: c1cc(ccc1C(C1=CCCCC1)CN(C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(C1=CCCCC1)CN(C)C
• InChI: InChI=1S/C17H25NO/c1-18(2)13-17(14-7-5-4-6-8-14)15-9-11-16(19-3)12-10-15/h7,9-12,17H,4-6,8,13H2,1-3H3
• InChIKey: OARSYJZOOXFPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine
• IUPAC传统名: [2-(cyclohex-1-en-1-yl)-2-(4-methoxyphenyl)ethyl]dimethylamine
• 别名: β-1-Cyclohexen-1-yl-4-methoxy-N,N-dimethylbenzeneethanamine; (+/-)-β-1-Cyclohexen-1-yl-4-methoxy-N,N-dimethylbenzeneethanamine; Dehydro Venlafaxine

登记号

• CAS号: 93413-57-1
• PubChem SID: 162259841
• PubChem CID: 13520348

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2609256
• LogD (pH = 7.4): 1.6479812
• Log P: 3.6065936
• 摩尔折射率: 82.2909 cm^3
• 极化性: 31.864979 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Amber Vial, -20°C Freezer

详细说明

Toronto Research Chemicals - D230580

Degradation product of Venlafaxine. Venlafaxine impurity.

参考文献

• Haskins, J., et al.: Eur. J. Pharmacol., 115, 139 (1985)
• Muth, E., et al.: Biochem. Pharmacol., 35, 4493 (1985)
• Rudorfer, M., et al.: Drugs, 37, 713 (1985)
• Klamerus, K., et al.: J. Clin. Pharmacol., 32, 716 (1985)