5-bromo-N,3-dimethoxy-N-methylpyridine-2-carboxamide

• ChemBase编号: 44903
• 分子式: C9H11BrN2O3
• 平均质量: 275.09924
• 单一同位素质量: 273.99530422
• SMILES: c1(cnc(c(c1)OC)C(=O)N(C)OC)Br
• Canonical SMILES: CON(C(=O)c1ncc(cc1OC)Br)C
• InChI: InChI=1S/C9H11BrN2O3/c1-12(15-3)9(13)8-7(14-2)4-6(10)5-11-8/h4-5H,1-3H3
• InChIKey: OTKONIFRHMHLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N,3-dimethoxy-N-methylpyridine-2-carboxamide
• IUPAC传统名: 5-bromo-N,3-dimethoxy-N-methylpyridine-2-carboxamide
• 别名: 5-Bromo-N,3-dimethoxy-N-methylpicolinamide; 5-Bromo-N,3-dimethoxy-N-methylpicolinamide

登记号

• MDL号: MFCD12401639
• PubChem SID: 162049666
• PubChem CID: 46737840

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2016003
• LogD (pH = 7.4): 1.2016004
• Log P: 1.2016004
• 摩尔折射率: 57.8371 cm^3
• 极化性: 22.205334 Å^3
• 极化表面积: 51.66 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H11BrN2O3

详细说明

Sigma Aldrich - ADE000641

Other Notes
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