dihydroxy(2H4)quinoline-2-carboxylic acid

• ChemBase编号: 179598
• 分子式: C10H7NO4
• 平均质量: 205.16688
• 单一同位素质量: 205.03750771
• SMILES: c1cc(c2c(c1)c(cc(n2)C(=O)O)O)O
• Canonical SMILES: OC(=O)c1cc(O)c2c(n1)c(O)ccc2
• InChI: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
• InChIKey: FBZONXHGGPHHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dihydroxy(^2H₄)quinoline-2-carboxylic acid
• IUPAC传统名: dihydroxy(^2H₄)quinoline-2-carboxylic acid
• 别名: 4,8-Dihydroxy-2-quinolinecarboxylic Acid-d4; 4,8-Dihydroxyquinaldic Acid-d4; 8-Hydroxykynurenic Acid-d4; NSC 401570-d4; Xanthuric Acid-d4; Xanthurenic Acid-d4

登记号

• PubChem SID: 164235508
• PubChem CID: 71753000

理论计算性质

• Acid pKa: 1.1175392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.32295325
• LogD (pH = 7.4): -1.7002906
• Log P: 0.07666184
• 摩尔折射率: 50.8253 cm^3
• 极化性: 20.532118 Å^3
• 极化表面积: 90.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - X743502

Labelled Xanthurenic Acid (X743500). Excreted by pyridoxine-deficient animals after the ingestion of tryptophan.

参考文献

• Aquilina, J., et al.: Biochemistry, 39, 16176 (2000)
• Roberts, J., et al.: Photochem. Photobiol., 74, 740 (2000)