1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine-2,5-dione

• ChemBase编号: 297928
• 分子式: C17H22BNO4
• 平均质量: 315.17188
• 单一同位素质量: 315.16418859
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-5-12(6-8-13)11-19-14(20)9-10-15(19)21/h5-8H,9-11H2,1-4H3
• InChIKey: RGQNAHQTQMHHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}pyrrolidine-2,5-dione
• 别名: 4-琥珀酰亚胺基甲基苯硼酸频哪酯; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine-2,5-dione; 4-Succinimidylmethylbenzeneboronic acid pinacol ester

登记号

• MDL号: MFCD16294531
• PubChem SID: 180683459
• PubChem CID: 71306531

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8021
• LogD (pH = 7.4): 2.8021
• Log P: 2.8021
• 摩尔折射率: 81.4458 cm^3
• 极化性: 33.760574 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 95%