methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 120141
• 分子式: C12H10O5
• 平均质量: 234.2048
• 单一同位素质量: 234.05282342
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)OC)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(o2)C(=O)OC
• InChI: InChI=1S/C12H10O5/c1-15-7-3-4-10-8(5-7)9(13)6-11(17-10)12(14)16-2/h3-6H,1-2H3
• InChIKey: GRWMLAOSXHIVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: methyl 6-methoxy-4-oxochromene-2-carboxylate
• 别名: methyl 6-methoxy-4-oxo-4H-chromene-2-carboxylate

登记号

• PubChem SID: 162214494
• PubChem CID: 50850109

理论计算性质

• Acid pKa: 11.859496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5186632
• LogD (pH = 7.4): 1.5186621
• Log P: 1.5186632
• 摩尔折射率: 59.8257 cm^3
• 极化性: 22.639704 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds