ethyl 1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

• ChemBase编号: 250986
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: n1(c(=O)c(=O)[nH]c2c1ccc(C(=O)OCC)c2)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC
• InChI: InChI=1S/C13H14N2O4/c1-3-15-10-6-5-8(13(18)19-4-2)7-9(10)14-11(16)12(15)17/h5-7H,3-4H2,1-2H3,(H,14,16)
• InChIKey: YJSLEHIQMWIZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
• IUPAC传统名: ethyl 1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxylate
• 别名: ethyl 1-ethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylate

登记号

• MDL号: MFCD07843122
• PubChem SID: 164306896
• PubChem CID: 16226830

理论计算性质

• 摩尔折射率: 69.5736 cm^3
• 极化性: 25.688421 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.313432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.212759
• LogD (pH = 7.4): 1.212262
• Log P: 1.2127653

分子性质

理化性质

• 疏水性(logP): 1.811

产品相关信息

• 纯度: 95%