2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase编号: 311475
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)O)cc2)C)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C13H12O5/c1-7-8(2)13(16)18-11-5-9(3-4-10(7)11)17-6-12(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: JMGNOTZDXBJUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC传统名: [(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetic acid
• 别名: [(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

登记号

• CAS号: 35679-93-7
• MDL号: MFCD01880926

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.558968
• LogD (pH = 7.4): -1.6607624
• Log P: 1.7986168
• 摩尔折射率: 62.7355 cm^3
• 极化性: 24.310085 Å^3
• 极化表面积: 72.83 Å^2