2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

• ChemBase编号: 264824
• 分子式: C9H9N3O4
• 平均质量: 223.18546
• 单一同位素质量: 223.05930578
• SMILES: c12c(c(c(c(n1)O)CC(=O)O)C)c(=O)[nH][nH]2
• Canonical SMILES: OC(=O)Cc1c(O)nc2c(c1C)c(=O)[nH][nH]2
• InChI: InChI=1S/C9H9N3O4/c1-3-4(2-5(13)14)8(15)10-7-6(3)9(16)12-11-7/h2H2,1H3,(H,13,14)(H3,10,11,12,15,16)
• InChIKey: KBDBGOBOVDLILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• IUPAC传统名: {6-hydroxy-4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid
• 别名: 2-{6-hydroxy-4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid

登记号

• MDL号: MFCD16547511
• PubChem SID: 164320734
• PubChem CID: 47002295

理论计算性质

• Acid pKa: 3.317581
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.79602015
• LogD (pH = 7.4): -2.0185554
• Log P: 1.1765743
• 摩尔折射率: 55.5588 cm^3
• 极化性: 19.465265 Å^3
• 极化表面积: 111.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.01

产品相关信息

• 纯度: 95%