dihydroxy(2H3)benzoic acid

• ChemBase编号: 167771
• 分子式: C7H6O4
• 平均质量: 154.12014
• 单一同位素质量: 154.02660867
• SMILES: c1c(ccc(c1C(=O)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
• InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dihydroxy(^2H₃)benzoic acid
• IUPAC传统名: dihydroxy(^2H₃)benzoic acid
• 别名: 5-Hydroxysalicylic Acid-d3; Carboxyhydroquinone-d3; Gensigen-d3; Gensigon-d3; Gentisinic Acid-d3; Hydroquinonecarboxylic Acid-d3; NSC 27224-d3; NSC 49098-d3; NSC 78825-d3; 2,5-Dihydroxybenzoic Acid-d3

登记号

• CAS号: 294661-02-2
• PubChem SID: 162261904
• PubChem CID: 10844644

理论计算性质

• Acid pKa: 2.5281777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1924361
• LogD (pH = 7.4): -1.8374895
• Log P: 1.6736981
• 摩尔折射率: 37.276 cm^3
• 极化性: 13.987418 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 2-Butanone; Methanol
• 外观: Purple Solid

详细说明

Toronto Research Chemicals - D451657

An active metabolite of salicylic acid degradation. Evidence indicates that gentisic acid has anti-inflammatory, antirheumatic and antioxidant properties. It is also a byproduct of both tyrosine and benzoate metabolisms.

参考文献

• Helbig, D., et al.: Brit. J. Nut., 102, 554 (2009)
• Zhang, M., et al.: J. Food Sci., 74, C441 (2009)
• Hara, S., et al.: Toxicol., 262, 271 (2009)
• Lee, S., et al.: J. Enz. Inhibit. Med. Chem., 24, 957 (2009)