6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-3-carbonitrile

• ChemBase编号: 800767
• 分子式: C13H17BN2O2
• 平均质量: 244.09728
• 单一同位素质量: 244.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ncc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)7-11-6-5-10(8-15)9-16-11/h5-6,9H,7H2,1-4H3
• InChIKey: BCWCLICHOXXCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine-3-carbonitrile
• 别名: 2-(5-CYANOPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• LogD (pH = 5.5): 2.6386886
• LogD (pH = 7.4): 2.6386998
• Log P: 2.6387
• 摩尔折射率: 63.5906 cm^3
• 极化性: 26.790041 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

分子性质

产品相关信息

• 纯度: 98%