N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 44896
• 分子式: C16H24BBrN2O3
• 平均质量: 383.08836
• 单一同位素质量: 382.10633504
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cc(cnc1Br)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BBrN2O3/c1-14(2,3)13(21)20-11-8-10(9-19-12(11)18)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,20,21)
• InChIKey: RWHMDEGUKHMIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-bromo-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• 别名: N-(2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide; N-(2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide

登记号

• MDL号: MFCD12401634
• PubChem SID: 162049659
• PubChem CID: 46737833

理论计算性质

• Acid pKa: 11.642736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.958999
• LogD (pH = 7.4): 4.958976
• Log P: 4.959
• 摩尔折射率: 90.5866 cm^3
• 极化性: 36.350765 Å^3
• 极化表面积: 60.45 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

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C16H24BBrN2O3

详细说明

Sigma Aldrich - ADE000611

Other Notes
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