3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase编号: 800717
• 分子式: C12H17BN2O4
• 平均质量: 264.08538
• 单一同位素质量: 264.12813743
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncc(c1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)6-9-5-10(15(16)17)8-14-7-9/h5,7-8H,6H2,1-4H3
• InChIKey: JCWFJHYAEPVKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 3-nitro-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(5-NITROPYRIDIN-3-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4977992
• LogD (pH = 7.4): 2.4977999
• Log P: 2.4978
• 摩尔折射率: 64.8777 cm^3
• 极化性: 26.855139 Å^3
• 极化表面积: 74.49 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%