(E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide

• ChemBase编号: 175134
• 分子式: C9H10N2O3
• 平均质量: 194.1873
• 单一同位素质量: 194.06914219
• SMILES: c1(cncc(c1)/C=[N+](/[O-])\C)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(c1)/C=[N+](\C)/[O-]
• InChI: InChI=1S/C9H10N2O3/c1-11(13)6-7-3-8(5-10-4-7)9(12)14-2/h3-6H,1-2H3/b11-6+
• InChIKey: WNUAISHOPGNAAY-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide
• IUPAC传统名: (E)-1-[5-(methoxycarbonyl)pyridin-3-yl]-N-methylmethenimine oxide
• 别名: 5-Methoxycarbonyl-α-3-pyridyl-N-methylnitrone; Nicotinic Acid Methyl Ester 5-N-Methylnitrone

登记号

• PubChem SID: 164231044
• PubChem CID: 46782478

理论计算性质

• Acid pKa: 18.99924
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39072603
• LogD (pH = 7.4): 0.39112556
• Log P: 0.39113066
• 摩尔折射率: 52.9213 cm^3
• 极化性: 18.866789 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Dimethylformamide; Methanol
• 外观: White Solid