ethyl 2-(3-hydroxy-2-oxo-1,2-dihydropyrazin-1-yl)acetate

• ChemBase编号: 806551
• 分子式: C8H10N2O4
• 平均质量: 198.176
• 单一同位素质量: 198.06405681
• SMILES: O(C(=O)Cn1c(=O)c(ncc1)O)CC
• Canonical SMILES: CCOC(=O)Cn1ccnc(c1=O)O
• InChI: InChI=1S/C8H10N2O4/c1-2-14-6(11)5-10-4-3-9-7(12)8(10)13/h3-4H,2,5H2,1H3,(H,9,12)
• InChIKey: YQIWYZDBGDASKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-hydroxy-2-oxo-1,2-dihydropyrazin-1-yl)acetate
• IUPAC传统名: ethyl 2-(3-hydroxy-2-oxopyrazin-1-yl)acetate
• 别名: ETHYL 2-(3-HYDROXY-2-OXOPYRAZIN-1(2H)-YL)ACETATE

登记号

• CAS号: 1194374-12-3

理论计算性质

• Acid pKa: 5.5645075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48944157
• LogD (pH = 7.4): -2.0526702
• Log P: -0.21957926
• 摩尔折射率: 46.3057 cm^3
• 极化性: 17.805317 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%