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

• ChemBase编号: 18217
• 分子式: C9H12N2O3S
• 平均质量: 228.26818
• 单一同位素质量: 228.05686325
• SMILES: c1(c(=O)[nH]c(nc1C)SCC)CC(=O)O
• Canonical SMILES: CCSc1nc(C)c(c(=O)[nH]1)CC(=O)O
• InChI: InChI=1S/C9H12N2O3S/c1-3-15-9-10-5(2)6(4-7(12)13)8(14)11-9/h3-4H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: SFWHLXMGUPJZPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08056134
• PubChem SID: 160981524
• PubChem CID: 6484715

理论计算性质

• Acid pKa: 4.1129174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.561614
• LogD (pH = 7.4): -2.2510655
• Log P: 0.8398168
• 摩尔折射率: 58.5094 cm^3
• 极化性: 21.957443 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 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