N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide

• ChemBase编号: 797172
• 分子式: C14H23BN2O4S
• 平均质量: 326.21942
• 单一同位素质量: 326.14715863
• SMILES: CC(C)S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC(S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H23BN2O4S/c1-10(2)22(18,19)17-12-7-11(8-16-9-12)15-20-13(3,4)14(5,6)21-15/h7-10,17H,1-6H3
• InChIKey: HCDKDEUPWQAYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
• IUPAC传统名: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]propane-2-sulfonamide
• 别名: N-(5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)propane-2-sulfonaMide

登记号

• CAS号: 1083326-57-1

理论计算性质

• Acid pKa: 8.7803335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0990634
• LogD (pH = 7.4): 2.0829751
• Log P: 2.0994
• 摩尔折射率: 79.6544 cm^3
• 极化性: 33.957428 Å^3
• 极化表面积: 77.52 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: 97%