3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

• ChemBase编号: 265698
• 分子式: C10H11N3O4
• 平均质量: 237.21204
• 单一同位素质量: 237.07495585
• SMILES: c12c([nH]c(=O)c(c1C)CCC(=O)O)[nH][nH]c2=O
• Canonical SMILES: OC(=O)CCc1c(=O)[nH]c2c(c1C)c(=O)[nH][nH]2
• InChI: InChI=1S/C10H11N3O4/c1-4-5(2-3-6(14)15)9(16)11-8-7(4)10(17)13-12-8/h2-3H2,1H3,(H,14,15)(H3,11,12,13,16,17)
• InChIKey: BEPAZZPSGHBEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• IUPAC传统名: 3-{4-methyl-3,6-dioxo-1H,2H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid
• 别名: 3-{4-methyl-3,6-dioxo-1H,2H,3H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid

登记号

• MDL号: MFCD15209553
• PubChem SID: 164321608
• PubChem CID: 47002485

理论计算性质

• Acid pKa: 4.120255
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.4912348
• LogD (pH = 7.4): -4.2601624
• Log P: -1.0969619
• 摩尔折射率: 77.202 cm^3
• 极化性: 21.455616 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 259 - 261°C
• 疏水性(logP): -0.975

产品相关信息

• 纯度: 95%