3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

• ChemBase编号: 114684
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C13H12O5/c1-7-4-13(17)18-11-6-10(14)8(5-9(7)11)2-3-12(15)16/h4-6,14H,2-3H2,1H3,(H,15,16)
• InChIKey: DYXPGFOHADKNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoic acid
• 别名: 3-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoic acid

登记号

• MDL号: MFCD09259071
• PubChem SID: 162101131
• PubChem CID: 24278916

理论计算性质

• Acid pKa: 3.7034476
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06298745
• LogD (pH = 7.4): -1.6371338
• Log P: 1.8615059
• 摩尔折射率: 63.7201 cm^3
• 极化性: 24.240133 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.836

产品相关信息

• 纯度: 93%
• 分类: Derivatives & analogs of Natural Compounds