N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 50548
• 分子式: C12H16N2O2
• 平均质量: 220.26764
• 单一同位素质量: 220.12117776
• SMILES: c1(cnc(c(c1)C=O)NC(=O)C(C)(C)C)C
• Canonical SMILES: O=Cc1cc(C)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O2/c1-8-5-9(7-15)10(13-6-8)14-11(16)12(2,3)4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: HMOHLNKCBWHRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-formyl-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
• 别名: N-(3-Formyl-5-methylpyridin-2-yl)pivalamide; N-(3-Formyl-5-methylpyridin-2-yl)pivalamide

登记号

• CAS号: 127446-31-5
• MDL号: MFCD13176641
• PubChem SID: 162055311
• PubChem CID: 14708117

理论计算性质

• Acid pKa: 11.649752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.259406
• LogD (pH = 7.4): 3.26313
• Log P: 3.2632015
• 摩尔折射率: 64.4052 cm^3
• 极化性: 23.50462 Å^3
• 极化表面积: 59.06 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): C12H16N2O2

详细说明

Sigma Aldrich - ADE000733

Other Notes
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