N-[2-chloro-6-iodo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 65600
• 分子式: C16H23BClIN2O3
• 平均质量: 464.53389
• 单一同位素质量: 464.05349869
• SMILES: c1(nc(c(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: Ic1cc(B2OC(C(O2)(C)C)(C)C)c(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H23BClIN2O3/c1-14(2,3)13(22)21-11-9(8-10(19)20-12(11)18)17-23-15(4,5)16(6,7)24-17/h8H,1-7H3,(H,21,22)
• InChIKey: ZZKHLAUSNHAINQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20487044
• PubChem SID: 162031339
• PubChem CID: 71299101

理论计算性质

• Acid pKa: 11.122805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.846199
• LogD (pH = 7.4): 5.84612
• Log P: 5.8462
• 摩尔折射率: 101.0583 cm^3
• 极化性: 40.730328 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): C16H23BClIN2O3

详细说明

Sigma Aldrich - ADE000235

Other Notes
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