2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 119760
• 分子式: C13H12O5
• 平均质量: 248.23138
• 单一同位素质量: 248.06847348
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C13H12O5/c1-6-3-9(14)12-7(2)8(5-11(15)16)13(17)18-10(12)4-6/h3-4,14H,5H2,1-2H3,(H,15,16)
• InChIKey: RHUMIIZFEHDIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetic acid
• 别名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162107899
• PubChem CID: 16394692

理论计算性质

• Acid pKa: 3.7090101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.019546533
• LogD (pH = 7.4): -1.673335
• Log P: 1.8124877
• 摩尔折射率: 63.4762 cm^3
• 极化性: 24.170975 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 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