2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase编号: 122438
• 分子式: C13H11ClO5
• 平均质量: 282.67644
• 单一同位素质量: 282.02950113
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)O
• InChI: InChI=1S/C13H11ClO5/c1-6-7-3-9(14)11(18-2)5-10(7)19-13(17)8(6)4-12(15)16/h3,5H,4H2,1-2H3,(H,15,16)
• InChIKey: RBCIBAOQWYJWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC传统名: (6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetic acid
• 别名: 2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

登记号

• PubChem SID: 162216791
• PubChem CID: 16394923

理论计算性质

• Acid pKa: 3.33553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10008108
• LogD (pH = 7.4): -1.3693246
• Log P: 2.049005
• 摩尔折射率: 67.7221 cm^3
• 极化性: 26.263124 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true