methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 59607
• 分子式: C13H12O6
• 平均质量: 264.23078
• 单一同位素质量: 264.0633881
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)O)O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)O
• InChI: InChI=1S/C13H12O6/c1-6-7-3-9(14)10(15)5-11(7)19-13(17)8(6)4-12(16)18-2/h3,5,14-15H,4H2,1-2H3
• InChIKey: IHXHDAMLAGCPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(6,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetate
• 别名: Methyl (6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate; methyl 2-(6,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• MDL号: MFCD06763105
• PubChem SID: 162064370
• PubChem CID: 5513704

理论计算性质

• Acid pKa: 7.8458023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1394545
• LogD (pH = 7.4): 1.0095104
• Log P: 1.141395
• 摩尔折射率: 65.185 cm^3
• 极化性: 25.141209 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