tert-butyl N-(2-chloroethyl)carbamate

• ChemBase编号: 45084
• 分子式: C7H14ClNO2
• 平均质量: 179.64456
• 单一同位素质量: 179.07130637
• SMILES: C(=O)(OC(C)(C)C)NCCCl
• Canonical SMILES: ClCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14ClNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: VACLTXTYDFLHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-chloroethyl)carbamate
• IUPAC传统名: tert-butyl N-(2-chloroethyl)carbamate
• 别名: N-Boc-2-chloroethylamine; N-(2-Chloroethyl)carbamic Acid 1,1-Dimethylethyl Ester; 2-[(tert-Butoxycarbonyl)amino]-1-chloroethane; N-(tert-Butoxycarbonyl)-2-chloroethylamine; N-t-Butoxycarbonyl-2-chloroethylamine; tert-Butyl N-(2-chloroethyl)carbamate; 1-Amino-2-chloroethane, N-BOC protected; tert-Butyl (2-chloroethyl)carbamate

登记号

• CAS号: 71999-74-1
• MDL号: MFCD04004074
• PubChem SID: 162049847
• PubChem CID: 3795708

理论计算性质

• Log P: 1.5311284
• 摩尔折射率: 44.1351 cm^3
• 极化性: 17.416246 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.013281
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.5311284
• LogD (pH = 7.4): 1.5311283

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Yellow Oil
• 熔点: Oil
• 疏水性(logP): 1.671

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 98%

详细说明

Toronto Research Chemicals - B690645

Carbamic acid derivative used in the preparation of neurotransmitter receptor agonists with antagonist potential as well as anti-cancer agents.

参考文献

• Crumrine, D. et al.: Neurochem. Res., 22, 107 (1997)
• Chackal, S. et al.: J. Enzyme Med. Chem., 18, 95 (1997)