tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate

• ChemBase编号: 88731
• 分子式: C17H27BN2O4
• 平均质量: 334.21828
• 单一同位素质量: 334.20638775
• SMILES: n1cc(cc(c1)CNC(=O)OC(C)(C)C)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20-10-12-8-13(11-19-9-12)18-23-16(4,5)17(6,7)24-18/h8-9,11H,10H2,1-7H3,(H,20,21)
• InChIKey: CEWJPZDUJDUMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate
• 别名: tert-Butyl {[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]methyl}carbamate; 3-{[(tert-Butoxycarbonyl)amino]methyl}-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-(Aminomethyl)pyridine-3-boronic acid, pinacol ester, 5-BOC protected

登记号

• PubChem SID: 162104684
• PubChem CID: 46739732

理论计算性质

• Acid pKa: 14.085053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9868662
• LogD (pH = 7.4): 2.9913425
• Log P: 2.9914
• 摩尔折射率: 86.9026 cm^3
• 极化性: 36.05627 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon