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

• ChemBase编号: 16893
• 分子式: C9H8N2O3S
• 平均质量: 224.23642
• 单一同位素质量: 224.02556313
• SMILES: c12c(sc(c2)C)ncn(c1=O)CC(=O)O
• Canonical SMILES: Cc1cc2c(s1)ncn(c2=O)CC(=O)O
• InChI: InChI=1S/C9H8N2O3S/c1-5-2-6-8(15-5)10-4-11(9(6)14)3-7(12)13/h2,4H,3H2,1H3,(H,12,13)
• InChIKey: DCMOZFVYRTUKIJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02928823
• PubChem SID: 160980200
• PubChem CID: 1404566

理论计算性质

• Acid pKa: 3.4475412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0397189
• LogD (pH = 7.4): -2.3762746
• Log P: 0.84783995
• 摩尔折射率: 55.2027 cm^3
• 极化性: 19.808525 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false