tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate

• ChemBase编号: 297586
• 分子式: C17H26INO3
• 平均质量: 419.29771
• 单一同位素质量: 419.0957417
• SMILES: Cc1cccc(c1)C(C)(CI)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: ICC(c1cccc(c1)C)(OCCNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H26INO3/c1-13-7-6-8-14(11-13)17(5,12-18)21-10-9-19-15(20)22-16(2,3)4/h6-8,11H,9-10,12H2,1-5H3,(H,19,20)
• InChIKey: AWSZTGJPJNDWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate
• IUPAC传统名: tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate
• 别名: 2-(Boc-氨基)乙氧基-1-碘-2-(间甲苯基)丙烷; tert-Butyl 2-[2-iodo-1-methyl-1-(m-tolyl)ethoxy]ethyl carbamate; 2-(Boc-amino)ethoxy-1-iodo-2-(m-tolyl)propane; 2-(Boc-amino)ethoxy-1-iodo-2-(3-methylphenyl)propane

登记号

• MDL号: MFCD08064248
• PubChem SID: 180683117
• PubChem CID: 44721348

理论计算性质

• Acid pKa: 14.23606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.522257
• LogD (pH = 7.4): 4.5222564
• Log P: 4.522257
• 摩尔折射率: 97.527 cm^3
• 极化性: 38.025036 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%