disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 261019
• 分子式: C23H14Na2O11
• 平均质量: 512.3302
• 单一同位素质量: 512.03314983
• SMILES: c1(=O)c2c(oc(c1)C(=O)[O-])cccc2OCC(COc1cc2c(=O)cc(oc2cc1)C(=O)[O-])O.[Na+].[Na+]
• Canonical SMILES: OC(COc1cccc2c1c(=O)cc(o2)C(=O)[O-])COc1ccc2c(c1)c(=O)cc(o2)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H16O11.2Na/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
• InChIKey: SXIWCEBDTUPPAS-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: disodium 5-{3-[(2-carboxylato-4-oxochromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxochromene-2-carboxylate
• 别名: disodium 5-{3-[(2-carboxylato-4-oxo-4H-chromen-6-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylate

登记号

• MDL号: MFCD12197279
• PubChem SID: 164316929
• PubChem CID: 45791690

理论计算性质

• Acid pKa: 1.7642059
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): -4.92321
• LogD (pH = 7.4): -5.5695944
• Log P: 1.4770117
• 摩尔折射率: 135.7809 cm^3
• 极化性: 42.722595 Å^3
• 极化表面积: 171.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): -6.739

产品相关信息

• 纯度: 95%