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

• ChemBase编号: 122439
• 分子式: C12H9ClO5
• 平均质量: 268.64986
• 单一同位素质量: 268.01385107
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C12H9ClO5/c1-5-6-2-8(13)9(14)4-10(6)18-12(17)7(5)3-11(15)16/h2,4,14H,3H2,1H3,(H,15,16)
• InChIKey: KQHAKVVKZMVIQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216792
• PubChem CID: 16394925

理论计算性质

• Acid pKa: 3.3867838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.270916
• LogD (pH = 7.4): -2.6601496
• Log P: 1.903111
• 摩尔折射率: 63.2398 cm^3
• 极化性: 24.375875 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