2-hydroxy-5-methoxybenzoic acid

• ChemBase编号: 77218
• 分子式: C8H8O4
• 平均质量: 168.14672
• 单一同位素质量: 168.04225874
• SMILES: OC(=O)c1c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxybenzoic acid
• IUPAC传统名: 5-methoxysalicylic acid
• 别名: 5-甲氧基水杨酸; 2-羟基-5-甲氧基苯甲酸; 2-hydroxy-5-methoxybenzoic acid; 5-Methoxysalicylic acid; 5-o-METHYL GENTISIC ACID; 5-Methoxysalicylic acid; 2-Hydroxy-5-methoxybenzoic acid

登记号

• CAS号: 2612-02-4
• EC号: 220-037-8
• MDL号: MFCD00002459
• Beilstein号: 2209647
• PubChem SID: 24848767; 24879467; 162042091
• PubChem CID: 75787

理论计算性质

• Acid pKa: 2.5224879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.050973
• LogD (pH = 7.4): -1.6908188
• Log P: 1.8195921
• 摩尔折射率: 41.7583 cm^3
• 极化性: 15.85167 Å^3
• 极化表面积: 66.76 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

• 熔点: 141-143 °C(lit.); 141-143°C; 141-144°C; 142-146 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: 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: ≥98.0% (HPLC); 98%; 99%
• 级别: technical
• 线性分子式: CH3OC6H3(OH)CO2H

详细说明

MP Biomedicals - 05204429

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 146188

包装
10, 50 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 146188.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 55547

Application
用于与 DHB 结合形成灵敏度更高的"super DHB"。用于 MALDI-MS 分析游离中性多糖。1,2
Protocols & Applications
Methods of glycosylated protein analysis by Mass Spectrometry