2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 292102
• 分子式: C16H22BN3O2
• 平均质量: 299.17578
• 单一同位素质量: 299.18050736
• SMILES: N#Cc1c(N2CCCC2)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#Cc1cc(cnc1N1CCCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)13-9-12(10-18)14(19-11-13)20-7-5-6-8-20/h9,11H,5-8H2,1-4H3
• InChIKey: YCEOZTZRGDGDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• 别名: 2-(Pyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

登记号

• CAS号: 1356068-52-4
• MDL号: MFCD16996763
• PubChem SID: 180677633
• PubChem CID: 53217323

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6920412
• LogD (pH = 7.4): 3.6920993
• Log P: 3.6921
• 摩尔折射率: 81.5609 cm^3
• 极化性: 32.71217 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%