3-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase编号: 167606
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: c1(c(cc2c(c1)n(c(=O)c(n2)CCC(=O)O)C)OC)OC
• Canonical SMILES: COc1cc2nc(CCC(=O)O)c(=O)n(c2cc1OC)C
• InChI: InChI=1S/C14H16N2O5/c1-16-10-7-12(21-3)11(20-2)6-9(10)15-8(14(16)19)4-5-13(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
• InChIKey: ZUSOXWFHBYXTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC传统名: 3-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)propanoic acid
• 别名: 6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-propionic Acid; 3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinepropanoic Acid

登记号

• CAS号: 132788-56-8
• PubChem SID: 162261739
• PubChem CID: 14737780

理论计算性质

• Acid pKa: 3.3225121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5660224
• LogD (pH = 7.4): -2.8203177
• Log P: 0.456468
• 摩尔折射率: 75.8902 cm^3
• 极化性: 28.204586 Å^3
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide; DMSO; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - D449065

Intermediate in the production of DMEQ-TAD

参考文献

• Shimizu, M., et al.: Anal. Biochem., 194, 77 (1991)