tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate

• ChemBase编号: 89564
• 分子式: C11H16N2O3
• 平均质量: 224.25634
• 单一同位素质量: 224.11609238
• SMILES: n1cc(ccc1CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cn1)O
• InChI: InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-6-8-4-5-9(14)7-12-8/h4-5,7,14H,6H2,1-3H3,(H,13,15)
• InChIKey: RZEQMSGEJUDANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(5-hydroxypyridin-2-yl)methyl]carbamate
• 别名: tert-Butyl [(5-hydroxypyridin-2-yl)methyl]carbamate; 2-{[(tert-Butoxycarbonyl)amino]methyl}-5-hydroxypyridine; 2-(Aminomethyl)-5-hydroxypyridine, 2-BOC protected

登记号

• PubChem SID: 162104699
• PubChem CID: 71300057

理论计算性质

• 极化性: 23.012972 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.6325445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1270788
• LogD (pH = 7.4): 1.1267706
• Log P: 1.1513457
• 摩尔折射率: 58.7062 cm^3

分子性质

安全信息

• 保存注意事项: Harmful/Store under Argon