2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

• ChemBase编号: 31772
• 分子式: C8H8N4O3
• 平均质量: 208.17412
• 单一同位素质量: 208.05964014
• SMILES: c12c(ncn(c1=O)CC(=O)O)n(nc2)C
• Canonical SMILES: Cn1ncc2c1ncn(c2=O)CC(=O)O
• InChI: InChI=1S/C8H8N4O3/c1-11-7-5(2-10-11)8(15)12(4-9-7)3-6(13)14/h2,4H,3H2,1H3,(H,13,14)
• InChIKey: XBLFBTFLTYLABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl}acetic acid
• 别名: (1-Methyl-4-oxo-1,4-dihydro-pyrazolo[3,4-d]-pyrimidin-5-yl)-acetic acid; (1-methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid

登记号

• MDL号: MFCD08444506
• PubChem SID: 160995079
• PubChem CID: 16227403

理论计算性质

• Acid pKa: 2.890439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.617804
• LogD (pH = 7.4): -4.542693
• Log P: -1.0564477
• 摩尔折射率: 62.0374 cm^3
• 极化性: 17.98603 Å^3
• 极化表面积: 87.79 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): -0.914

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%