(E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine

• ChemBase编号: 173170
• 分子式: C13H16F3NO2
• 平均质量: 275.2668496
• 单一同位素质量: 275.11331342
• SMILES: c1cc(ccc1/C(=N/O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO2/c1-19-9-3-2-4-12(17-18)10-5-7-11(8-6-10)13(14,15)16/h5-8,18H,2-4,9H2,1H3/b17-12+
• InChIKey: UDCRPPVSQRFBKJ-SFQUDFHCSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine
• IUPAC传统名: (E)-N-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}hydroxylamine
• 别名: EP Impurity I; 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone Oxime(Fluvoxamine Impurity)

登记号

• CAS号: 88699-84-7
• PubChem SID: 164229080
• PubChem CID: 11346398

理论计算性质

• Acid pKa: 7.7843547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2120433
• LogD (pH = 7.4): 3.0650415
• Log P: 3.2143426
• 摩尔折射率: 66.765 cm^3
• 极化性: 24.599834 Å^3
• 极化表面积: 41.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M269650

Fluvoxamine intermediate.

参考文献

• Kamlet, M., et al.: J. Phys. Chem., 92, 5244 (1988)
• Terabe, S., et al.: J. Pharm. Biomed. Anal., 10, 705 (1988)
• Altria, K., et al.: J. Pharm. Biomed. Anal.,18, 807 (1988)