ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate

• ChemBase编号: 814072
• 分子式: C15H19BF3NO4
• 平均质量: 345.1218696
• 单一同位素质量: 345.13592315
• SMILES: O(C(=O)c1cc(cc(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C)CC
• Canonical SMILES: CCOC(=O)c1cc(cc(n1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BF3NO4/c1-6-22-12(21)10-7-9(8-11(20-10)15(17,18)19)16-23-13(2,3)14(4,5)24-16/h7-8H,6H2,1-5H3
• InChIKey: RYTXZIUMCBXFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate
• IUPAC传统名: ethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine-2-carboxylate
• 别名: ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)picolinate

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 4.1596
• LogD (pH = 7.4): 4.1596
• Log P: 4.1596
• 摩尔折射率: 75.5598 cm^3
• 极化性: 30.581303 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

分子性质

产品相关信息

• 纯度: 98%