tert-butyl N-[(tert-butoxy)carbonyl]-N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate

• ChemBase编号: 806234
• 分子式: C21H33BN2O6
• 平均质量: 420.30752
• 单一同位素质量: 420.24316719
• SMILES: CC1(C)OB(OC1(C)C)c1nc(ccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1cccc(n1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O6/c1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-13-11-12-14(23-15)22-29-20(7,8)21(9,10)30-22/h11-13H,1-10H3
• InChIKey: VKNZXYHMNGMQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(tert-butoxy)carbonyl]-N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC传统名: tert-butyl N-(tert-butoxycarbonyl)-N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• 别名: 6-(DI-BOC-AMINO)PYRIDINE-2-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.7509
• LogD (pH = 7.4): 5.7509
• Log P: 5.7509
• 摩尔折射率: 107.6897 cm^3
• 极化性: 44.206158 Å^3
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%