benzyl N-(1-cyano-1-methylethyl)carbamate

• ChemBase编号: 53706
• 分子式: C12H14N2O2
• 平均质量: 218.25176
• 单一同位素质量: 218.1055277
• SMILES: C(=O)(NC(C#N)(C)C)OCc1ccccc1
• Canonical SMILES: N#CC(NC(=O)OCc1ccccc1)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2,9-13)14-11(15)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
• InChIKey: DJQKBMUYZUEUBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(1-cyano-1-methylethyl)carbamate
• IUPAC传统名: benzyl N-(1-cyano-1-methylethyl)carbamate
• 别名: Benzyl N-(1-cyano-1-methylethyl)carbamate; N-(1-Cyano-1-methylethyl)carbamic Acid Phenylmethyl Ester; (1-Cyano-1-methylethyl)carbamic Acid Benzyl Ester; Benzyl [1-Cyano-1-methylethyl]carbamate; Benzyl (1-cyano-1-methylethyl)carbamate

登记号

• CAS号: 100134-82-5
• MDL号: MFCD10698635
• PubChem SID: 162058469
• PubChem CID: 18442523

理论计算性质

• Acid pKa: 9.348762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0745597
• LogD (pH = 7.4): 2.0703118
• Log P: 2.0746143
• 摩尔折射率: 59.8699 cm^3
• 极化性: 23.121132 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Colourless Solid
• 熔点: 100 - 102 °C; 100-102°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%; 95+%

详细说明

Toronto Research Chemicals - B233870

An intermediate in the preparation of HIV-integrase inhibitors

参考文献

• Itoh, F., et al.: Chem. Pharm. Bull., 43, 230 (1995)
• Summa, V., et al.: J. Med. Chem., 51, 5843 (1995)