tert-butyl N-(naphthalen-2-yl)carbamate

• ChemBase编号: 162621
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1cccc2c1cc(cc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,1-3H3,(H,16,17)
• InChIKey: AZFIXUGFEFRFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(naphthalen-2-yl)carbamate
• IUPAC传统名: tert-butyl N-(naphthalen-2-yl)carbamate
• 别名: N-2-Naphthalenylcarbamic Acid 1,1-Dimethylethyl Ester; tert-Butyl (2-Naphthyl)carbamate; N-Boc-2-naphthylamine

登记号

• CAS号: 454713-45-2
• PubChem SID: 162256756
• PubChem CID: 17231973

理论计算性质

• Acid pKa: 12.95647
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8736837
• LogD (pH = 7.4): 3.8736825
• Log P: 3.8736837
• 摩尔折射率: 72.8004 cm^3
• 极化性: 28.959023 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 - B657980

Used for the synthesis of biphenyl-carbamate, the most active analog of Rhazinilam, an antitumor agent.

参考文献

• Lyon, R., et al.: J. Pharm. Sci., 62, 218 (1973)
• David, B., et al.: Bioorg. Med. Chem. Lett., 7, 2155 (1973)
• Dupont, C., et al.: Bioorg. Med. Chem., 7, 2961 (1973)