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

• ChemBase编号: 796414
• 分子式: C14H21BN2O4S
• 平均质量: 324.20354
• 单一同位素质量: 324.13150856
• SMILES: C1(CC1)S(=O)(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=S(=O)(C1CC1)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BN2O4S/c1-13(2)14(3,4)21-15(20-13)10-7-11(9-16-8-10)17-22(18,19)12-5-6-12/h7-9,12,17H,5-6H2,1-4H3
• InChIKey: DLRUMABQVKHQDX-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]cyclopropanesulfonamide
• IUPAC传统名: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]cyclopropanesulfonamide
• 别名: N-(5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)cyclopropanesulfonaMide

登记号

• CAS号: 1083327-53-0

理论计算性质

• Acid pKa: 8.609714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7395613
• LogD (pH = 7.4): 1.7159218
• Log P: 1.74
• 摩尔折射率: 77.6982 cm^3
• 极化性: 33.238827 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%