ethyl (2Z)-2-(N-hydroxyimino)-2-(3-methylpyridin-2-yl)acetate

• ChemBase编号: 801415
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: O(C(=O)/C(=N\O)/c1ncccc1C)CC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1ncccc1C
• InChI: InChI=1S/C10H12N2O3/c1-3-15-10(13)9(12-14)8-7(2)5-4-6-11-8/h4-6,14H,3H2,1-2H3/b12-9-
• InChIKey: ACRCILQMZBWBGA-XFXZXTDPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-(N-hydroxyimino)-2-(3-methylpyridin-2-yl)acetate
• IUPAC传统名: ethyl (2Z)-2-(N-hydroxyimino)-2-(3-methylpyridin-2-yl)acetate
• 别名: ETHYL (2Z)-(HYDROXYIMINO)(3-METHYLPYRIDIN-2-YL)ACETATE

理论计算性质

• Acid pKa: 0.90427434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95654964
• LogD (pH = 7.4): -0.18538396
• Log P: 1.917602
• 摩尔折射率: 54.1074 cm^3
• 极化性: 20.773155 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%