tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate

• ChemBase编号: 802125
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: N(C(=O)OC(C)(C)C)c1c(nccc1C=O)OC
• Canonical SMILES: COc1nccc(c1NC(=O)OC(C)(C)C)C=O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-8(7-15)5-6-13-10(9)17-4/h5-7H,1-4H3,(H,14,16)
• InChIKey: CSMRUMJMLVOJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(4-formyl-2-methoxypyridin-3-yl)carbamate
• 别名: TERT-BUTYL (4-FORMYL-2-METHOXYPYRIDIN-3-YL)CARBAMATE

理论计算性质

• Acid pKa: 11.44152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8158169
• LogD (pH = 7.4): 1.8157855
• Log P: 1.8158232
• 摩尔折射率: 67.554 cm^3
• 极化性: 25.012054 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%