2-{[6-(carboxymethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 185138
• 分子式: C14H12O8
• 平均质量: 308.24028
• 单一同位素质量: 308.05321734
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)O)OCC(=O)O
• Canonical SMILES: OC(=O)COc1cc2oc(=O)cc(c2cc1OCC(=O)O)C
• InChI: InChI=1S/C14H12O8/c1-7-2-14(19)22-9-4-11(21-6-13(17)18)10(3-8(7)9)20-5-12(15)16/h2-4H,5-6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: KAHCDDIPCKIRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(carboxymethoxy)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: {[6-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164241048
• PubChem CID: 928880

理论计算性质

• Acid pKa: 2.6708503
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1809034
• LogD (pH = 7.4): -6.215788
• Log P: 0.7233783
• 摩尔折射率: 70.9262 cm^3
• 极化性: 27.529135 Å^3
• 极化表面积: 119.36 Å^2
• 可自由旋转的化学键: 6
• 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