tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate

• ChemBase编号: 296567
• 分子式: C24H32BNO4
• 平均质量: 409.32618
• 单一同位素质量: 409.24243891
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN(c1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ccccc1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
• InChIKey: YDCLTCJXOKINJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• IUPAC传统名: tert-butyl N-phenyl-N-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
• 别名: 4-(N-Boc-苯氨甲基)苯硼酸频哪酯; [4-(N-Boc-phenylaminomethyl)phenyl]boronic acid pinacol ester; N-Boc-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)]benzyl]aniline; 4-(N-Boc-phenylaminomethyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09953500
• PubChem SID: 180682098
• PubChem CID: 46739064

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.2315
• LogD (pH = 7.4): 6.2315
• Log P: 6.2315
• 摩尔折射率: 113.7338 cm^3
• 极化性: 46.530304 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%