tert-butyl N-[2-(4-hydroxy-3-iodophenyl)ethyl]carbamate

• ChemBase编号: 163159
• 分子式: C13H18INO3
• 平均质量: 363.19139
• 单一同位素质量: 363.03314144
• SMILES: c1c(c(cc(c1)CCNC(=O)OC(C)(C)C)I)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(c(c1)I)O
• InChI: InChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-7-6-9-4-5-11(16)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,15,17)
• InChIKey: VJMBWFNUOPTEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(4-hydroxy-3-iodophenyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(4-hydroxy-3-iodophenyl)ethyl]carbamate
• 别名: N-(tert-Butoxycarbonyl)[2-(4-hydroxy-3-iodophenyl)ethyl]amine; [2-(4-Hydroxy-3-iodophenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; [2-(4-Hydroxy-3-iodophenyl)ethyl]carbamic Acid tert-Butyl Ester; N-tert-Butoxycarbonyl 3-Iodotyramine

登记号

• CAS号: 788824-50-0
• PubChem SID: 162257294
• PubChem CID: 11617493

理论计算性质

• Acid pKa: 8.3736315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5045753
• LogD (pH = 7.4): 3.4616008
• Log P: 3.505152
• 摩尔折射率: 79.5028 cm^3
• 极化性: 30.91351 Å^3
• 极化表面积: 58.56 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: Chloroform; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B690560

Intermediate in the preparation of Thyroxin derivatives.

参考文献

• Hart, M., et al.: J. Med. Chem., 49, 1101 (2006)
• Kuglstatter, A., et al.: Bioorg. Med. Chem. Lett., 18, 1304 (2006)