2-oxo-2H-chromen-7-yl acetate

• ChemBase编号: 179733
• 分子式: C11H8O4
• 平均质量: 204.17882
• 单一同位素质量: 204.04225874
• SMILES: o1c2cc(OC(=O)C)ccc2ccc1=O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C11H8O4/c1-7(12)14-9-4-2-8-3-5-11(13)15-10(8)6-9/h2-6H,1H3
• InChIKey: MGZOXZPZHVOXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-2H-chromen-7-yl acetate
• IUPAC传统名: 2-oxo-2H-chromen-7-yl acetate
• 别名: Acetylumbelliferone; 7-Acetoxycoumarin

登记号

• CAS号: 10387-49-2
• PubChem SID: 164235643
• PubChem CID: 928228

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3906206
• LogD (pH = 7.4): 1.3906206
• Log P: 1.3906206
• 摩尔折射率: 52.681 cm^3
• 极化性: 20.157217 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 生物来源: Constit. of Daphne gnidioides
• 应用领域: Antiaggregant

参考文献

• Chem.Pharm.Bull. (43, No. 8, 1385-87, 1995) Search for naturally occurring substances to prevent the complications of diabetes.
• II. Inhibitory effect of coumarin and flavonoid derivatives on bovine lens aldose reductase and rabbit platelet aggregation.