2-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid

• ChemBase编号: 17678
• 分子式: C8H10N2O3S
• 平均质量: 214.2416
• 单一同位素质量: 214.04121319
• SMILES: c1(c(nc([nH]c1=O)SC)C)CC(=O)O
• Canonical SMILES: Cc1nc(SC)[nH]c(=O)c1CC(=O)O
• InChI: InChI=1S/C8H10N2O3S/c1-4-5(3-6(11)12)7(13)10-8(9-4)14-2/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: XWJGPBBBMCKMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
• IUPAC传统名: [4-methyl-2-(methylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]acetic acid
• 别名: (4-Methyl-2-methylsulfanyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid

登记号

• MDL号: MFCD07396663
• PubChem SID: 160980985
• PubChem CID: 6493757

理论计算性质

• Acid pKa: 4.0169024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90648437
• LogD (pH = 7.4): -2.562614
• Log P: 0.5867868
• 摩尔折射率: 53.7116 cm^3
• 极化性: 20.133636 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3
• 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