2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid

• ChemBase编号: 122061
• 分子式: C10H10N2O3S
• 平均质量: 238.263
• 单一同位素质量: 238.04121319
• SMILES: c12c(ncn(c1=O)CC(=O)O)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CC(=O)O)cn2
• InChI: InChI=1S/C10H10N2O3S/c1-5-6(2)16-9-8(5)10(15)12(4-11-9)3-7(13)14/h4H,3H2,1-2H3,(H,13,14)
• InChIKey: NBUKSDVQXRNITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetic acid
• IUPAC传统名: {5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}acetic acid
• 别名: 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid; (5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetic acid

登记号

• MDL号: MFCD02730269
• PubChem SID: 162216414
• PubChem CID: 783900

理论计算性质

• Acid pKa: 3.687307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2836369
• LogD (pH = 7.4): -1.7803082
• Log P: 1.5321213
• 摩尔折射率: 60.2439 cm^3
• 极化性: 21.544205 Å^3
• 极化表面积: 69.97 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

• 熔点: 229 - 231°C
• 疏水性(logP): 1.122

产品相关信息

• 纯度: 95%