3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propanamine oxide

• ChemBase编号: 164699
• 分子式: C16H19ClN2O
• 平均质量: 290.78786
• 单一同位素质量: 290.11859092
• SMILES: n1ccccc1C(c1ccc(cc1)Cl)CC[N+]([O-])(C)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccn1)CC[N+](C)(C)[O-]
• InChI: InChI=1S/C16H19ClN2O/c1-19(2,20)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
• InChIKey: NMEICKDXQPVPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propanamine oxide
• IUPAC传统名: 3-(4-chlorophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propanamine oxide
• 别名: γ-(4-Chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine N-Oxide Dihydrochloride; Chlorpheniramine N-Oxide Dihydrochloride

登记号

• PubChem SID: 162258834
• PubChem CID: 46781011

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4409492
• LogD (pH = 7.4): 2.4603229
• Log P: 2.4605758
• 摩尔折射率: 82.8952 cm^3
• 极化性: 31.743332 Å^3
• 极化表面积: 39.77 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: DMSO; Methanol
• 外观: Off-White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C424310

Major metabolite of Chlorpheniramine (C424300).

参考文献

• Cashman, J., et al.: J. Chromatogr. Biomed App., 532, 405 (1990)
• Kasuya, F., et al.: Xenobiotica, 21, 97 (1990)
• Fried, K., et al.: J. Pharm. Biomed. Anal., 27, 479 (1990)