3-{[(tert-butoxy)carbonyl]amino}-1-methylpyridin-1-ium

• ChemBase编号: 814480
• 分子式: C11H17N2O2+
• 平均质量: 209.26488
• 单一同位素质量: 209.12900279
• SMILES: [n+]1(cc(ccc1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc[n+](c1)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)12-9-6-5-7-13(4)8-9/h5-8H,1-4H3/p+1
• InChIKey: WQAYYFDFMVLIQC-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 3-{[(tert-butoxy)carbonyl]amino}-1-methylpyridin-1-ium
• IUPAC传统名: 3-[(tert-butoxycarbonyl)amino]-1-methylpyridin-1-ium
• 别名: 3-(tert-butoxycarbonylamino)-1-methylpyridinium

理论计算性质

• Acid pKa: 11.739573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.276834
• LogD (pH = 7.4): -2.2768526
• Log P: -2.2768338
• 摩尔折射率: 60.3487 cm^3
• 极化性: 22.543001 Å^3
• 极化表面积: 42.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%