2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one

• ChemBase编号: 179129
• 分子式: C9H10O5
• 平均质量: 198.1727
• 单一同位素质量: 198.05282342
• SMILES: c1c(c(cc(c1)C(=O)C(O)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)C(=O)C(O)O
• InChI: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,9-10,12-13H,1H3
• InChIKey: SGFVYAYEGJHREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2,2-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
• 别名: 2,2-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-ethanone; 2,2,4'-Trihydroxy-3'-methoxy-acetophenone

登记号

• CAS号: 66922-70-1
• PubChem SID: 164235039
• PubChem CID: 48374

理论计算性质

• Acid pKa: 8.083634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.037453674
• LogD (pH = 7.4): -0.11746609
• Log P: -0.036330987
• 摩尔折射率: 47.8055 cm^3
• 极化性: 18.528416 Å^3
• 极化表面积: 86.99 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: Dichloromethane; Dimethyl Sulfoxide; Methanol
• 外观: Orange Solid

安全信息

• 保存条件: Refrigerator, under inert atmosphere

详细说明

Toronto Research Chemicals - T795010

Shows central nervous system depressant activity.

参考文献

• Moffett, R. et al.; J. Med. Chem. 7, 178 (1964)