tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase编号: 90715
• 分子式: C17H25BN2O6
• 平均质量: 364.2012
• 单一同位素质量: 364.18056693
• SMILES: B1(c2cc(c(cc2)[N+](=O)[O-])NC(=O)OC(C)(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BN2O6/c1-15(2,3)24-14(21)19-12-10-11(8-9-13(12)20(22)23)18-25-16(4,5)17(6,7)26-18/h8-10H,1-7H3,(H,19,21)
• InChIKey: GMAMGRPWMDJGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC传统名: tert-butyl N-[2-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• 别名: tert-Butyl [2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate; 2-Nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline, N-BOC protected; 3-Amino-4-nitrobenzeneboronic acid, pinacol ester, N-BOC protected

登记号

• PubChem SID: 162104808
• PubChem CID: 71007411

理论计算性质

• Acid pKa: 11.73517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6386
• LogD (pH = 7.4): 4.6385803
• Log P: 4.6386
• 摩尔折射率: 93.33 cm^3
• 极化性: 37.012478 Å^3
• 极化表面积: 102.61 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