N-[5-bromo-2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 51583
• 分子式: C13H15BrN2O2
• 平均质量: 311.1744
• 单一同位素质量: 310.03168973
• SMILES: c1(cnc(c(c1)NC(=O)C(C)(C)C)C#CCO)Br
• Canonical SMILES: OCC#Cc1ncc(cc1NC(=O)C(C)(C)C)Br
• InChI: InChI=1S/C13H15BrN2O2/c1-13(2,3)12(18)16-11-7-9(14)8-15-10(11)5-4-6-17/h7-8,17H,6H2,1-3H3,(H,16,18)
• InChIKey: XOZAOYOZEWOALO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16628220
• PubChem SID: 162056346
• PubChem CID: 49761571

理论计算性质

• Acid pKa: 11.7907505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.653895
• LogD (pH = 7.4): 2.6539004
• Log P: 2.6539173
• 摩尔折射率: 72.1651 cm^3
• 极化性: 27.726017 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 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): C13H15BrN2O2

详细说明

Sigma Aldrich - ADE000123

Other Notes
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