3,4,5-trihydroxybenzoic acid hydrate

• ChemBase编号: 103647
• 分子式: C7H8O6
• 平均质量: 188.13482
• 单一同位素质量: 188.03208798
• SMILES: O.OC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)O.O
• InChI: InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
• InChIKey: IUTKPPDDLYYMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trihydroxybenzoic acid hydrate
• IUPAC传统名: galop hydrate
• 别名: 3,4,5-三羟基苯甲酸 一水化物, ACS; 3,4,5-三羟基苯甲酸 一水化物; 3,4,5-Trihydroxybenzoic acid monohydrate, ACS; Gallic acid monohydrate; 3,4,5-Trihydroxybenzoic acid monohydrate; 3,4,5-Trihydroxybenzoic Acid Hydrate; 3,4,5-Trihydroxybenzoic Acid Monohydrate; Gallic Acid Monohydrate; 3,4,5-Trihydroxybenzoic acid; GALLIC ACID, ACS; 3,4,5-Trihydroxybenzoic acid hydrate

登记号

• CAS号: 5995-86-8
• EC号: 205-749-9
• MDL号: MFCD00149098
• 默克索引号: 144345
• PubChem SID: 162102890
• PubChem CID: 24721416

理论计算性质

• Acid pKa: 3.941564
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.8456376
• LogD (pH = 7.4): -2.480753
• Log P: 0.72013277
• 摩尔折射率: 39.2569 cm^3
• 极化性: 14.654353 Å^3
• 极化表面积: 97.99 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: Acetone; DMSO; Methanol
• 外观: White to cream powder; White to Off-White Solid
• 熔点: 250°C dec.; 251-256°C (dec.)

安全信息

• 保存条件: Amber Vial, Refrigerator; Room Temperature (15-30°C), Desiccate
• 保存注意事项: Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: ≥98.0%; 95+%; 98+%; 99%
• 级别: ACS; REAGENT

详细说明

MP Biomedicals - 02152525

ACS Reagent Grade
Purity: ≥98.0%
Monohydrate

Toronto Research Chemicals - G188900

Gallic Acid is a phenolic acid with antioxidant activity. Gallic acid was found to protect human cells against oxidative damage and showed cytotoxicity against cancer cells. Gallic Acid and its esters also show antiviral and antifungal activities.

参考文献

• Yen, G. et al.: Food Chem., 79, 307 (2002)
• Chen, C. et al.: Mol. Nutrit. Food Res., 51, 962 (2002)
• Kratz, J. et al.: Mem. Inst. Oswaldo Cruz, 103, 437 (2002)
• Osborne, L. et al.: Infect. Immun., 33, 769 (2002)