tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate

• ChemBase编号: 297559
• 分子式: C17H26INO3
• 平均质量: 419.29771
• 单一同位素质量: 419.0957417
• SMILES: C(=O)(OC(C)(C)C)NCCOC(C(C)c1ccc(cc1)C)I
• Canonical SMILES: O=C(OC(C)(C)C)NCCOC(C(c1ccc(cc1)C)C)I
• InChI: InChI=1S/C17H26INO3/c1-12-6-8-14(9-7-12)13(2)15(18)21-11-10-19-16(20)22-17(3,4)5/h6-9,13,15H,10-11H2,1-5H3,(H,19,20)
• InChIKey: ZRHKYQLGGPUDQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate
• IUPAC传统名: tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate
• 别名: 2-(Boc-氨基)乙氧基-1-碘-2-(对甲苯基)丙烷; tert-Butyl 2-[2-iodo-1-methyl-1-(p-tolyl)ethoxy]ethyl carbamate; 2-(Boc-amino)ethoxy-1-iodo-2-(p-tolyl)propane; 2-(Boc-amino)ethoxy-1-iodo-2-(4-methylphenyl)propane

登记号

• MDL号: MFCD08064234
• PubChem SID: 180683090
• PubChem CID: 73995219

理论计算性质

• Acid pKa: 14.02852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9187207
• LogD (pH = 7.4): 4.9187207
• Log P: 4.9187207
• 摩尔折射率: 97.2758 cm^3
• 极化性: 37.98009 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Light Sensitive
• TSCA收录: 否

产品相关信息

• 纯度: 96%