2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

• ChemBase编号: 50551
• 分子式: C17H27BN2O3
• 平均质量: 318.21888
• 单一同位素质量: 318.21147313
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H27BN2O3/c1-11-9-12(18-22-16(5,6)17(7,8)23-18)13(19-10-11)20-14(21)15(2,3)4/h9-10H,1-8H3,(H,19,20,21)
• InChIKey: PBTBPBSYLWBMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• IUPAC传统名: 2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• 别名: N-(5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide; N-(5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide

登记号

• CAS号: 1310383-24-4
• MDL号: MFCD13563040
• PubChem SID: 162055314
• PubChem CID: 46318100

理论计算性质

• Acid pKa: 11.781041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9321485
• LogD (pH = 7.4): 4.93544
• Log P: 4.9355
• 摩尔折射率: 87.4763 cm^3
• 极化性: 35.275215 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): C17H27BN2O3

详细说明

Sigma Aldrich - ADE000736

Other Notes
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