ethyl 2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate

• ChemBase编号: 289753
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: O=C(OCC)Cc1nc(NC(=O)OC(C)(C)C)ccc1
• Canonical SMILES: CCOC(=O)Cc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-5-19-12(17)9-10-7-6-8-11(15-10)16-13(18)20-14(2,3)4/h6-8H,5,9H2,1-4H3,(H,15,16,18)
• InChIKey: HPIXLJAEIGXSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(6-{[(tert-butoxy)carbonyl]amino}pyridin-2-yl)acetate
• IUPAC传统名: ethyl 2-{6-[(tert-butoxycarbonyl)amino]pyridin-2-yl}acetate
• 别名: Ethyl 2-(6-((tert-butoxycarbonyl)amino)pyridin-2-yl)acetate; ethyl 2-(6-(tert-butoxycarbonylamino)pyridin-2-yl)acetate

登记号

• CAS号: 408365-87-7
• PubChem SID: 180675284
• PubChem CID: 53419419

理论计算性质

• Acid pKa: 12.894797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7864106
• LogD (pH = 7.4): 2.7872803
• Log P: 2.7872927
• 摩尔折射率: 74.9601 cm^3
• 极化性: 28.698866 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%; 98%