ethyl 2-hydroxy-4-(2H5)phenylbutanoate

• ChemBase编号: 170983
• 分子式: C12H16O3
• 平均质量: 208.25364
• 单一同位素质量: 208.10994437
• SMILES: c1(CCC(C(=O)OCC)O)ccccc1
• Canonical SMILES: CCOC(=O)C(CCc1ccccc1)O
• InChI: InChI=1S/C12H16O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
• InChIKey: ZJYKSSGYDPNKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-hydroxy-4-(^2H₅)phenylbutanoate
• IUPAC传统名: ethyl 2-hydroxy-4-(^2H₅)phenylbutanoate
• 别名: α-Hydroxybenzenebutanoic Acid-d5 Ethyl Ester; Ethyl 2-Hydroxy-4-phenylbutanoate-d5; Ethyl 2-Hydroxy-4-phenylbutyrate-d5; Ethyl 4-Phenyl-2-hydroxybutyrate-d5; Ethyl α-Hydroxybenzenebutanoate-d5; 2-Hydroxy-4-phenylbutyric Acid Ethyl Ester-d5

登记号

• PubChem SID: 164226893
• PubChem CID: 45039486

理论计算性质

• Acid pKa: 12.695693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1317675
• LogD (pH = 7.4): 2.1317654
• Log P: 2.1317675
• 摩尔折射率: 57.5775 cm^3
• 极化性: 22.781853 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Slightly Yellowish Oil

详细说明

Toronto Research Chemicals - H949102

Used in the preparation of benzothiophenes, benzofurans, and indoles useful in the treatment of insulin resistance and hyperglycemia.

参考文献

• Chang, A., et al.: Diabetes, 32, 830 (1983)
• Goldstein, B. et al.: Cell Biochem., 48, 33 (1983)
• Sredy, J., et al.: Metabolism, 44, 1074 (1983)