tert-butyl N-[2-(4-hydroxy-3,5-diiodophenyl)ethyl]carbamate

• ChemBase编号: 163158
• 分子式: C13H17I2NO3
• 平均质量: 489.08792
• 单一同位素质量: 488.92978941
• SMILES: c1(c(c(cc(c1)CCNC(=O)OC(C)(C)C)I)O)I
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cc(I)c(c(c1)I)O
• InChI: InChI=1S/C13H17I2NO3/c1-13(2,3)19-12(18)16-5-4-8-6-9(14)11(17)10(15)7-8/h6-7,17H,4-5H2,1-3H3,(H,16,18)
• InChIKey: HGUGDDATVGKWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-(4-hydroxy-3,5-diiodophenyl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-(4-hydroxy-3,5-diiodophenyl)ethyl]carbamate
• 别名: N-(tert-Butoxycarbonyl)[2-(3,5-diiodo-4-hydroxyphenyl)ethyl]amine; 2-(4-Hydroxy-3,5-diiodophenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl 3,5-Diiodotyramine

登记号

• CAS号: 788824-51-1
• PubChem SID: 162257293
• PubChem CID: 11569392

理论计算性质

• Acid pKa: 7.256055
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.426604
• LogD (pH = 7.4): 4.059707
• Log P: 4.4340963
• 摩尔折射率: 92.8653 cm^3
• 极化性: 36.33033 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B690555

Intermediate in the preparation of Thyroxin derivatives.

参考文献

• Hart, M., et al.: J. Med. Chem., 49, 1101 (2006)