5-bromo-2-(2,2-dimethylpropanamido)pyridin-4-yl 2,2-dimethylpropanoate

• ChemBase编号: 51569
• 分子式: C15H21BrN2O3
• 平均质量: 357.24284
• 单一同位素质量: 356.07355454
• SMILES: c1(cnc(cc1OC(=O)C(C)(C)C)NC(=O)C(C)(C)C)Br
• Canonical SMILES: Brc1cnc(cc1OC(=O)C(C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H21BrN2O3/c1-14(2,3)12(19)18-11-7-10(9(16)8-17-11)21-13(20)15(4,5)6/h7-8H,1-6H3,(H,17,18,19)
• InChIKey: CZYFBLVXTCRMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-(2,2-dimethylpropanamido)pyridin-4-yl 2,2-dimethylpropanoate
• IUPAC传统名: 5-bromo-2-(2,2-dimethylpropanamido)pyridin-4-yl 2,2-dimethylpropanoate
• 别名: 5-Bromo-2-pivalamidopyridin-4-yl pivalate; 5-Bromo-2-pivalamidopyridin-4-yl pivalate

登记号

• MDL号: MFCD15530267
• PubChem SID: 162056332
• PubChem CID: 46318083

理论计算性质

• Acid pKa: 11.846654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.55401
• LogD (pH = 7.4): 4.5627003
• Log P: 4.5628276
• 摩尔折射率: 85.2376 cm^3
• 极化性: 32.648376 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 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): C15H21BrN2O3

详细说明

Sigma Aldrich - ADE000109

Other Notes
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