N-[2-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 32996
• 分子式: C16H24BClN2O3
• 平均质量: 338.63736
• 单一同位素质量: 338.15685072
• SMILES: c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1nc(ccc1NC(=O)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BClN2O3/c1-14(2,3)13(21)19-10-8-9-11(20-12(10)18)17-22-15(4,5)16(6,7)23-17/h8-9H,1-7H3,(H,19,21)
• InChIKey: XBJPONGDNPXIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-chloro-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• 别名: N-(2-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide

登记号

• MDL号: MFCD11857740
• PubChem SID: 160996303
• PubChem CID: 46736865

理论计算性质

• Acid pKa: 11.33678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3569994
• LogD (pH = 7.4): 5.3569508
• Log P: 5.357
• 摩尔折射率: 88.3012 cm^3
• 极化性: 35.47314 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: false

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): C16H24BClN2O3

详细说明

Sigma Aldrich - ADE000605

Other Notes
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