methyl 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 59803
• 分子式: C13H12O6
• 平均质量: 264.23078
• 单一同位素质量: 264.0633881
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)OC
• Canonical SMILES: Cc1c(CC(=O)OC)c(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C13H12O6/c1-6-7-3-4-9(14)11(16)12(7)19-13(17)8(6)5-10(15)18-2/h3-4,14,16H,5H2,1-2H3
• InChIKey: IOAKZWFGCIGQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
• 别名: Methyl (7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; methyl 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• MDL号: MFCD06763106
• PubChem SID: 162064566
• PubChem CID: 5513705

理论计算性质

• Acid pKa: 7.975603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7899548
• LogD (pH = 7.4): 1.6898648
• Log P: 1.7913951
• 摩尔折射率: 65.185 cm^3
• 极化性: 25.143497 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds