[(6-methyl-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid

• ChemBase编号: 221428
• 分子式: C11H11O5P
• 平均质量: 254.175801
• 单一同位素质量: 254.03441008
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CP(=O)(O)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)o2)CP(=O)(O)O
• InChI: InChI=1S/C11H11O5P/c1-7-2-3-10-9(4-7)8(5-11(12)16-10)6-17(13,14)15/h2-5H,6H2,1H3,(H2,13,14,15)
• InChIKey: OCKUQBYWRYEQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methyl-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid
• IUPAC传统名: (6-methyl-2-oxochromen-4-yl)methylphosphonic acid

登记号

• PubChem SID: 164277338
• PubChem CID: 29147338

理论计算性质

• Acid pKa: 1.7330008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7207869
• LogD (pH = 7.4): -1.7943633
• Log P: 0.5711534
• 摩尔折射率: 61.687 cm^3
• 极化性: 23.586449 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