ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate

• ChemBase编号: 176463
• 分子式: C14H18O4
• 平均质量: 250.29032
• 单一同位素质量: 250.12050906
• SMILES: c1c(ccc(c1)CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)CC(=O)OCC
• InChI: InChI=1S/C14H18O4/c1-3-17-13(15)9-11-5-7-12(8-6-11)10-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: JRSOAUOHTHOAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-(2-ethoxy-2-oxoethyl)phenyl]acetate
• 别名: 1,4-Benzenediacetic Acid Diethyl Ester (9CI); p-Benzenediacetic Acid Diethyl Ester; Diethyl 1,4-Benzenediacetate; NSC 139681; p-Phenylenediacetic Acid Diethyl Ester; 1,4-Phenylenediacetic Acid Diethyl Ester

登记号

• CAS号: 36076-26-3
• PubChem SID: 164232373
• PubChem CID: 284070

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2541463
• LogD (pH = 7.4): 2.2541463
• Log P: 2.2541463
• 摩尔折射率: 67.7086 cm^3
• 极化性: 26.593054 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P319725

1,4-Phenylenediacetic Acid Diethyl Ester is an arendiacetic ester used in the preparation of potent β-3 receptor agonist.

参考文献

• Badland, M. et al.: Green Chem., 13, 2888 (2011)