tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 288536
• 分子式: C16H28BNO4
• 平均质量: 309.20882
• 单一同位素质量: 309.21113878
• SMILES: O=C(N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC=C(C1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17/h9H,8,10-11H2,1-7H3
• InChIKey: KEEIJBAOTMNSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-2H-pyridine-1-carboxylate
• 别名: tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate

登记号

• CAS号: 885693-20-9
• MDL号: MFCD10697911
• PubChem SID: 180674067
• PubChem CID: 49835909

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6289
• LogD (pH = 7.4): 2.6289
• Log P: 2.6289
• 摩尔折射率: 82.3596 cm^3
• 极化性: 33.774742 Å^3
• 极化表面积: 48.0 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: 95+%; 98%