7-methyl-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 308411
• 分子式: C11H8O4
• 平均质量: 204.17882
• 单一同位素质量: 204.04225874
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)O
• InChI: InChI=1S/C11H8O4/c1-6-2-3-7-8(12)5-10(11(13)14)15-9(7)4-6/h2-5H,1H3,(H,13,14)
• InChIKey: AMRJCTATLOBKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: 7-methyl-4-oxochromene-2-carboxylic acid
• 别名: 7-methyl-4-oxo-4H-chromene-2-carboxylic acid

登记号

• CAS号: 67214-11-3
• MDL号: MFCD01549502

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1576221
• LogD (pH = 7.4): -1.7047188
• Log P: 1.8105284
• 摩尔折射率: 53.6346 cm^3
• 极化性: 19.7761 Å^3
• 极化表面积: 63.6 Å^2