4-chloro-3-methylpyridin-1-ium-1-olate

• ChemBase编号: 164456
• 分子式: C6H6ClNO
• 平均质量: 143.57094
• 单一同位素质量: 143.0137915
• SMILES: c1cc(c(c[n+]1[O-])C)Cl
• Canonical SMILES: [O-][n+]1ccc(c(c1)C)Cl
• InChI: InChI=1S/C6H6ClNO/c1-5-4-8(9)3-2-6(5)7/h2-4H,1H3
• InChIKey: ZVOJIYQUDWBKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-methylpyridin-1-ium-1-olate
• IUPAC传统名: 4-chloro-3-methylpyridin-1-ium-1-olate
• 别名: 4-Chloro-3-picoline 1-Oxide; 4-Chloro-3-methylpyridine N-oxide; 4-Chloro-3-methylpyridine Oxide; NSC 80298; 4-Chloro-3-methylpyridine 1-Oxide

登记号

• CAS号: 1073-34-3
• PubChem SID: 162258591
• PubChem CID: 255069

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6128674
• LogD (pH = 7.4): 0.6128823
• Log P: 0.61288255
• 摩尔折射率: 37.4366 cm^3
• 极化性: 13.574367 Å^3
• 极化表面积: 25.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C369510

A nicotinamide analogue as neoplasm inhibitor.

参考文献

• Riley, T.N., et al.: J. Pharma. Sci., 62, 983 (1973)