2,5-dihydroxybenzoic acid

• ChemBase编号: 92808
• 分子式: C7H6O4
• 平均质量: 154.12014
• 单一同位素质量: 154.02660867
• SMILES: O=C(c1c(ccc(c1)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: 2,5-dihydroxybenzoic acid
• IUPAC传统名: 2,5-dihydroxybenzoic acid
• 别名: 氢醌羧酸; 龙胆酸; 2,5-二羟基苯甲酸; 2,5-DIHYDROXYBENZOIC ACID; 2,5-DHBA; 2,5-Dihydroxybenzoic acid; DHB; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone; 2,5-Dioxybenzoic Acid; Hydroquinonecarboxylic acid; 2,5-Dihydroxybenzoic acid; GENTISIC ACID; Gentisic acid; 2-Carboxyhydroquinone; 2-Carboxybenzene-1,4-diol; 2,5-Dihydroxybenzoic acid, tech

登记号

• CAS号: 490-79-9
• EC号: 207-718-5
• MDL号: MFCD00002460
• Beilstein号: 2209119
• 默克索引号: 144398
• PubChem SID: 162079506; 24864503; 24848948
• PubChem CID: 3469
• CHEBI ID: 17189
• CHEMBL: 1461
• Chemspider ID: 3350
• KEGG ID: C00628
• 美国药典/FDA物质标识码: VP36V95O3T
• 维基百科标题: Gentisic_acid

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: 13.96616 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: H2O: soluble; methanol: soluble10 mg/mL, clear; methanol: water: soluble; polar organic solvents: soluble
• 外观: white powder; white to yellow powder
• 熔点: 200 - 205 C (Sublimes); 200-205 °C; 203-207 °C; 204-208 °C(lit.); 204-208°C; 205°C; ca 206°C dec.
• 疏水性(logP): 1.622

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant
• RTECS编号: LY3850000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >99.0% (HPLC); ≥98.0% (T); ≥99.5% (HPLC); 95%; 98%; 99%
• 级别: matrix substance for MALDI-MS; purum
• 痕量阳离子: Al: ≤1 mg/kg; Ba: ≤1 mg/kg; Ba: ≤5 mg/kg; Ca: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Cd: ≤5 mg/kg; Co: ≤1 mg/kg; Co: ≤5 mg/kg; Cr: ≤1 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1 mg/kg; K: ≤1 mg/kg; K: ≤5 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1 mg/kg; Mn: ≤5 mg/kg; Na: ≤1 mg/kg; Na: ≤5 mg/kg; Ni: ≤1 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1 mg/kg; Pb: ≤5 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg; Zn: ≤5 mg/kg
• Mol. Weight: average mol wt 154.12224 Da; mol wt 154.1
• 适用分析物: glycans; lipids; organic molecules; peptides; polymers; proteins
• abs.: extinction/337 nm >2000
• 线性分子式: (HO)2C6H3CO2H
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02190209

Free Acid
Purity: 99%

MP Biomedicals - 05212011

MP Biomedicals Rare Chemical collection

Sigma Aldrich - G5254

Application
用作 MALDI-TOF 质谱的基质。肽、蛋白质和糖类离子化的良好基质。适合于反射式质谱。

Sigma Aldrich - 85707

Application
最常用的碳水化合物基质。用于 MALDI-MS 分析游离中性多糖。生成钠离子峰，可能有弱钾离子峰。通过加入合适的无机盐可生成其他物质。1
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry

Sigma Aldrich - 149357

General description
阿司匹林代谢物。
包装
10, 25, 100 g in poly bottle