methyl 2-(3,4-dihydroxyphenyl)acetate

• ChemBase编号: 167861
• 分子式: C9H10O4
• 平均质量: 182.1733
• 单一同位素质量: 182.0579088
• SMILES: c1c(c(cc(c1)CC(=O)OC)O)O
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C9H10O4/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4,10-11H,5H2,1H3
• InChIKey: UGFILLIGHGZLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3,4-dihydroxyphenyl)acetate
• IUPAC传统名: methyl 2-(3,4-dihydroxyphenyl)acetate
• 别名: 3,4-Dihydroxybenzeneacetic Acid Methyl Ester; Methyl 3,4-Dihydroxyphenylacetate; 3,4-Dihydroxyphenylacetic Acid Methyl Ester; Methyl 3,4-Dihydroxyphenylacetate

登记号

• CAS号: 25379-88-8
• PubChem SID: 162261994
• PubChem CID: 11008556

理论计算性质

• Acid pKa: 9.267101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1496837
• LogD (pH = 7.4): 1.143938
• Log P: 1.1497575
• 摩尔折射率: 46.0965 cm^3
• 极化性: 17.872679 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Brown Solid
• 熔点: 51-53°C

安全信息

• 保存条件: Amber Vial, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D454260

3,4-Dihydroxyphenylacetic Acid Methyl Ester is a biogenic amine metabolite. 3,4-Dihydroxyphenylacetic Acid Methyl Ester is used in the preparation of antioxidants and bacteriostatic agents.

参考文献

• Verhe, R. et al.: Bull. Lais. Gr. Polyphen., 16, 237 (1992)
• Anggard, E. et al.: J. Chrom., 50, 251 (1992)