2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanoic acid

• ChemBase编号: 311439
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c1(c2c(oc(=O)c1)ccc(OC(C(=O)O)C)c2)C
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)c(C)cc(=O)o2)C
• InChI: InChI=1S/C13H12O5/c1-7-5-12(14)18-11-4-3-9(6-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)
• InChIKey: UPXDHEXQSUSAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(4-methyl-2-oxochromen-6-yl)oxy]propanoic acid
• 别名: 2-[(4-methyl-2-oxo-2H-chromen-6-yl)oxy]propanoic acid

登记号

• CAS号: 96078-22-7
• MDL号: MFCD02955615

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25169662
• LogD (pH = 7.4): -1.4630176
• Log P: 1.9718305
• 摩尔折射率: 62.8723 cm^3
• 极化性: 24.310122 Å^3
• 极化表面积: 72.83 Å^2