4,6-dioxo(3,4,5,6,7-13C5)heptanoic acid

• ChemBase编号: 177947
• 分子式: C7H10O4
• 平均质量: 163.11517419
• 单一同位素质量: 163.07468299
• SMILES: [13C](=O)([13CH2][13C](=O)[13CH2]CC(=O)O)[13CH3]
• Canonical SMILES: OC(=O)C[13CH2][13C](=O)[13CH2][13C](=O)[13CH3]
• InChI: InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)/i1+1,2+1,4+1,5+1,6+1
• InChIKey: WYEPBHZLDUPIOD-JBSMRZEESA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dioxo(3,4,5,6,7-^1^3C₅)heptanoic acid
• IUPAC传统名: 4,6-dioxo(3,4,5,6,7-^1^3C₅)heptanoic acid
• 别名: 4,6-Dioxoheptanoic Acid-13C5; NSC 174804-13C5; 4,6-Dioxoheptanoic-3,4,5,6,7-13C5 Acid; Succinylacetone-13C5

登记号

• CAS号: 881835-86-5
• PubChem SID: 164233857
• PubChem CID: 46782950

理论计算性质

• Acid pKa: 4.1543865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2090741
• LogD (pH = 7.4): -2.9212382
• Log P: 0.15299653
• 摩尔折射率: 36.9833 cm^3
• 极化性: 14.413829 Å^3
• 极化表面积: 71.44 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 54-55°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - S692062

Succinylacetone (SA) is a specific marker for the inherited metabolic disease, hepatorenal tyrosinemia. It was developed a stable-isotope for the determination of SA in dried blood spots (DBS) and liquid urine using a 13C4-SA as internal standard. The met

参考文献

• Kvittingen, E., et al.: Inher. Metab. Dis., 14, 554 (1991)
• Lindstedt, S., et al.: Lancet, 340, 813 (1991)
• Schulze, A., et al.: Clin. Chem., 47, 1424 (1991)
• Allard, P., et al.: Clin. Biochem., 37, 1010 (1991)