N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase编号: 44867
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 236.11609238
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)OC)C=O
• Canonical SMILES: COc1c(ccnc1C=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)11(16)14-8-5-6-13-9(7-15)10(8)17-4/h5-7H,1-4H3,(H,13,14,16)
• InChIKey: QADNQKKULUQQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-formyl-3-methoxypyridin-4-yl)-2,2-dimethylpropanamide
• 别名: N-(2-Formyl-3-methoxypyridin-4-yl)pivalamide; N-(2-Formyl-3-methoxypyridin-4-yl)pivalamide

登记号

• CAS号: 1171919-99-5
• MDL号: MFCD12922727
• PubChem SID: 162049630
• PubChem CID: 46737850

理论计算性质

• Acid pKa: 11.862445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9959518
• LogD (pH = 7.4): 2.021839
• Log P: 2.0221944
• 摩尔折射率: 65.1285 cm^3
• 极化性: 24.28399 Å^3
• 极化表面积: 68.29 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): C12H16N2O3

详细说明

Sigma Aldrich - ADE000655

Other Notes
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