tert-butyl N-(but-3-yn-2-yl)carbamate

• ChemBase编号: 162466
• 分子式: C9H15NO2
• 平均质量: 169.2209
• 单一同位素质量: 169.11027873
• SMILES: C(=O)(NC(C#C)C)OC(C)(C)C
• Canonical SMILES: CC(NC(=O)OC(C)(C)C)C#C
• InChI: InChI=1S/C9H15NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h1,7H,2-5H3,(H,10,11)
• InChIKey: AMWSEGBTTPQUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(but-3-yn-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(but-3-yn-2-yl)carbamate
• 别名: (1-Methyl-2-propynyl)carbamic Acid 1,1-Dimethylethyl Ester; rac N-Boc-3-amino-1-butyne

登记号

• CAS号: 154181-98-3
• PubChem SID: 162256601
• PubChem CID: 10725814

理论计算性质

• Acid pKa: 13.8691225
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5112966
• LogD (pH = 7.4): 1.5112965
• Log P: 1.5112966
• 摩尔折射率: 46.7908 cm^3
• 极化性: 18.118757 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B601600

An alkyl amine with a protecting group used in the preparation of antibacterial agents.

参考文献

• Fujita, M. et al.: Chem. Pharmac. Bull., 46, 631 (1998)