benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate

• ChemBase编号: 53708
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: C(=N\O)(/C(NC(=O)OCc1ccccc1)(C)C)\N
• Canonical SMILES: O/N=C(/C(NC(=O)OCc1ccccc1)(C)C)\N
• InChI: InChI=1S/C12H17N3O3/c1-12(2,10(13)15-17)14-11(16)18-8-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3,(H2,13,15)(H,14,16)
• InChIKey: WWSJZCLRWHEHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate
• IUPAC传统名: benzyl N-{1-[(Z)-N'-hydroxycarbamimidoyl]-1-methylethyl}carbamate
• 别名: Benzyl N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]carbamate; N-[2-(Hydroxyamino)-2-imino-1,1-dimethylethyl]-carbamic Acid Benzyl Ester; N-[2-(Hydroxyamino)-2-imino-1,1-dimethylethyl]-carbamic Acid Phenylmethyl Ester; Benzyl [2-Amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamate

登记号

• CAS号: 518047-98-8
• MDL号: MFCD18157682
• PubChem SID: 162058471
• PubChem CID: 29415032

理论计算性质

• Acid pKa: 10.114099
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2469248
• LogD (pH = 7.4): 1.2750239
• Log P: 1.2763692
• 摩尔折射率: 66.6566 cm^3
• 极化性: 25.85845 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Colourless Solid
• 熔点: 160 - 162 °C; 160-162°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

Toronto Research Chemicals - B225700

An intermediate in the preparation of HIV-integrase inhibitors

参考文献

• Summa, V., et al.: J. Med. Chem., 51, 5843 (2008)