2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid

• ChemBase编号: 59976
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)O)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)O)C
• InChI: InChI=1S/C15H16O5/c1-4-10-7-13(16)20-12-6-8(2)5-11(14(10)12)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)
• InChIKey: PPSGPOYIPZNDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid
• IUPAC传统名: 2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]propanoic acid
• 别名: 2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid; 2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]-propanoic acid; 2-((4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy)propanoic acid

登记号

• CAS号: 843621-27-2
• MDL号: MFCD03848272
• PubChem SID: 162064739
• PubChem CID: 663272

理论计算性质

• Acid pKa: 3.4863071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9249856
• LogD (pH = 7.4): -0.4496091
• Log P: 2.9298205
• 摩尔折射率: 72.5145 cm^3
• 极化性: 27.899052 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 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