benzyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate

• ChemBase编号: 290540
• 分子式: C19H23BN2O4
• 平均质量: 354.20792
• 单一同位素质量: 354.17508763
• SMILES: O=C(OCc1ccccc1)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: O=C(Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H23BN2O4/c1-18(2)19(3,4)26-20(25-18)15-10-11-16(21-12-15)22-17(23)24-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,21,22,23)
• InChIKey: ZNTOHEZTSVNZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC传统名: benzyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• 别名: Benzyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)carbamate

登记号

• CAS号: 1218790-32-9
• PubChem SID: 180676071
• PubChem CID: 53217213

理论计算性质

• Acid pKa: 12.739345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.014114
• LogD (pH = 7.4): 5.014493
• Log P: 5.0145
• 摩尔折射率: 94.9689 cm^3
• 极化性: 38.26779 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: false

分子性质

产品相关信息

• 纯度: 95+%