iodomethyl 2,2-dimethylpropanoate

• ChemBase编号: 171681
• 分子式: C6H11IO2
• 平均质量: 242.05481
• 单一同位素质量: 241.98037759
• SMILES: O(C(=O)C(C)(C)C)CI
• Canonical SMILES: ICOC(=O)C(C)(C)C
• InChI: InChI=1S/C6H11IO2/c1-6(2,3)5(8)9-4-7/h4H2,1-3H3
• InChIKey: PELJISAVHGXLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: iodomethyl 2,2-dimethylpropanoate
• IUPAC传统名: iodomethyl 2,2-dimethylpropanoate
• 别名: 2,2-Dimethyl-propanoic Acid Iodomethyl Ester; (Pivaloyloxy)methyl Iodide; 2,2-Dimethylpropionic Acid Iodomethyl Ester; Iodomethyl 2,2-Dimethylpropanoate; Iodomethyl Pivalate; iodomethyl 2,2-dimethylpropanoate

登记号

• CAS号: 53064-79-2
• MDL号: MFCD02179270
• PubChem SID: 164227591
• PubChem CID: 104401

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7514827
• LogD (pH = 7.4): 2.7514827
• Log P: 2.7514827
• 摩尔折射率: 43.7854 cm^3
• 极化性: 17.758898 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Liquid
• 熔点: 33 - 35°C
• 疏水性(logP): 2.062

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - I708750

Reagent used for the addition of pivaloyl group.

参考文献

• Yamada, M., et al.: Chem. Pharm. Bull., 54, 58 (2006)
• Coughlin, J., et al.: Bioorg. Med. Chem. Lett., 20, 1783 (2006)
• Dang, Q., et al.: J. Med. Chem., 53, 441 (2006)