2-(4-methylpyridin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase编号: 311125
• 分子式: C15H10N2O4
• 平均质量: 282.2509
• 单一同位素质量: 282.06405681
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H10N2O4/c1-8-4-5-16-12(6-8)17-13(18)10-3-2-9(15(20)21)7-11(10)14(17)19/h2-7H,1H3,(H,20,21)
• InChIKey: REPCDKMKCSWYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpyridin-2-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC传统名: 2-(4-methylpyridin-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
• 别名: 2-(4-methylpyridin-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid

登记号

• CAS号: 328549-49-1
• MDL号: MFCD01162780

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.117255285
• LogD (pH = 7.4): -1.256754
• Log P: 1.9413334
• 摩尔折射率: 74.4431 cm^3
• 极化性: 27.35002 Å^3
• 极化表面积: 87.57 Å^2