2-hydroxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase编号: 170453
• 分子式: C9H7NO3
• 平均质量: 177.15678
• 单一同位素质量: 177.04259309
• SMILES: c1ccc2c(c1)CC(=O)N(C2=O)O
• Canonical SMILES: O=C1Cc2ccccc2C(=O)N1O
• InChI: InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
• InChIKey: ZXAICCBFIBBVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC传统名: 2-hydroxy-4H-isoquinoline-1,3-dione
• 别名: 2-Hydroxy-1,3(2H,4H)-isoquinolinedione; 2-Hydroxyisoquinoline-1,3(2H,4H)-dione

登记号

• CAS号: 6890-08-0
• PubChem SID: 164226363
• PubChem CID: 514100

理论计算性质

• Acid pKa: 7.326964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66401285
• LogD (pH = 7.4): 0.3334735
• Log P: 0.6704067
• 摩尔折射率: 45.1308 cm^3
• 极化性: 16.861006 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Brown Solid
• 熔点: 197-200°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H939800

2-Hydroxyisoquinoline-1,3(2H,4H)-dione was recently discovered as a scaffold for the inhibition of HIV-1 integrase and the RNase H function of HIV-1 reverse transcriptase. It was investigated its interaction with Mg2+ and Mn2+ using different spectroscopi

参考文献

• Greenwald, J., et al.: Biochemistry, 38, 8892 (1999)
• Tramontano, E., et al.: Antiviral Res., 65, 117 (1999)
• Schultz, S., et al.: Virus Res., 134, 86 (1999)
• Williams, P., et al.: Bioorg. Med. Chem. Lett., 22, 6754 (1999)