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

• ChemBase编号: 290129
• 分子式: C12H15BN2O2
• 平均质量: 230.0707
• 单一同位素质量: 230.12265813
• SMILES: N#Cc1cnc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-6-5-9(7-14)8-15-10/h5-6,8H,1-4H3
• InChIKey: USYWPRFJTBASTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• 别名: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile; 5-CYANOPYRIDINE-2-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1073353-83-9
• PubChem SID: 180675660
• PubChem CID: 17750467

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1021
• LogD (pH = 7.4): 3.1021
• Log P: 3.1021
• 摩尔折射率: 59.5913 cm^3
• 极化性: 24.938816 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%