2-[2,5-dihydroxy(1,2,3,4,5,6-13C6)phenyl]acetic acid

• ChemBase编号: 170010
• 分子式: C8H8O4
• 平均质量: 174.10264903
• 单一同位素质量: 174.06238776
• SMILES: [13c]1([13cH][13cH][13c]([13c]([13cH]1)CC(=O)O)O)O
• Canonical SMILES: OC(=O)C[13c]1[13cH][13c](O)[13cH][13cH][13c]1O
• InChI: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/i1+1,2+1,3+1,5+1,6+1,7+1
• InChIKey: IGMNYECMUMZDDF-JTZKEMBVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dihydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]acetic acid
• IUPAC传统名: [2,5-dihydroxy(1,2,3,4,5,6-^1^3C₆)phenyl]acetic acid
• 别名: 2,5-Dihydroxybenzeneacetic Acid-13C6; 2,5-Dihydroxy-α-toluic Acid-13C6; 2,5-Dihydroxyphenylacetic Acid-13C6; Alcapton-13C6; Homogentisinic Acid-13C6; NSC 88940-13C6; Homogentisic Acid-13C6

登记号

• CAS号: 1216468-48-2
• PubChem SID: 164225920
• PubChem CID: 46781702

理论计算性质

• Acid pKa: 3.5738041
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91679174
• LogD (pH = 7.4): -2.351075
• Log P: 1.0038635
• 摩尔折射率: 41.3274 cm^3
• 极化性: 15.806307 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Pale Beige Solid
• 熔点: 133-136°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H593402

Labelled Homogentisic acid. An intermediate in the metabolism of tyrosine and phenylalanine. Occurs in plants and in the urine of alkaptonurics.

参考文献

• Knox, W.E., et al.: Biochem. J., 49, 686 (1951)
• LaDu, B.N., et al.: J. Biol. Chem., 217, 777 (1955)