tert-butyl N-[2-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate

• ChemBase编号: 44856
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1cnc(c(c1)NC(=O)OC(C)(C)C)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C15H23N3O3/c1-14(2,3)12(19)18-11-10(8-7-9-16-11)17-13(20)21-15(4,5)6/h7-9H,1-6H3,(H,17,20)(H,16,18,19)
• InChIKey: XYKDKZCRXCENOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[2-(2,2-dimethylpropanamido)pyridin-3-yl]carbamate
• 别名: [2-(2,2-Dimethyl-propionylamino)-pyridin-3-yl]-carbamic acid tert-butyl ester; [2-(2,2-Dimethyl-propionylamino)-pyridin-3-yl]-carbamic acid tert-butyl ester

登记号

• MDL号: MFCD12922724
• PubChem SID: 162049619
• PubChem CID: 46737826

理论计算性质

• Acid pKa: 11.399984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2951474
• LogD (pH = 7.4): 3.2981584
• Log P: 3.2982388
• 摩尔折射率: 83.0722 cm^3
• 极化性: 30.954552 Å^3
• 极化表面积: 80.32 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H23N3O3

详细说明

Sigma Aldrich - ADE000292

Other Notes
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