2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid

• ChemBase编号: 311806
• 分子式: C8H10N2O3S
• 平均质量: 214.2416
• 单一同位素质量: 214.04121319
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C8H10N2O3S/c1-4-3-6(11)10-8(9-4)14-5(2)7(12)13/h3,5H,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: XKHMCYLUZMJEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]propanoic acid

登记号

• CAS号: 347341-65-5
• MDL号: MFCD20503015

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83134705
• LogD (pH = 7.4): -2.443766
• Log P: 0.80232304
• 摩尔折射率: 53.8142 cm^3
• 极化性: 20.13689 Å^3
• 极化表面积: 78.76 Å^2