1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase编号: 59831
• 分子式: C8H8O4
• 平均质量: 168.14672
• 单一同位素质量: 168.04225874
• SMILES: c1(c(cc(cc1O)O)O)C(=O)C
• Canonical SMILES: CC(=O)c1c(O)cc(cc1O)O
• InChI: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
• InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2,4,6-trihydroxyacetophenone
• 别名: 2',4',6'-三羟基苯乙酮 水合物; Phloroacetophenone; 2,4,6-Trihydroxyacetophenone; 1-(2,4,6-Trihydroxyphenyl)ethan-1-one; 2-Acetylbenzene-1,3,5-triol; 2',4',6'-Trihydroxyacetophenone; 1-(2,4,6-Trihydroxyphenyl)-ethanone; 2',4',6'-Trihydroxyacetophenone; 2-Acetyl-1,3,5-trihydroxybenzene; Acetophloroglucine; Acetylphloroglucinol; NSC 54927; Phloracetophene; Phloracetophenone; 1-(2,4,6-Trihydroxyphenyl)ethanone; 2', 4', 6'-Trihydroxyacetophenone Monohydrate; 2-Acetylphloroglucinol; THAP; PHLOROACETOPHENONE; Phloroacetophenone hydrate; 2',4',6'-Trihydroxyacetophenone hydrate; Phloracetophenone

登记号

• CAS号: 480-66-0
• EC号: 207-556-5
• MDL号: MFCD00002287; MFCD00149091
• Beilstein号: 1911197
• PubChem SID: 162064594
• PubChem CID: 68073
• CHEBI ID: 64344
• CHEMBL: 452477
• Chemspider ID: 61386
• 维基百科标题: 2,4,6-Trihydroxyacetophenone

理论计算性质

• Acid pKa: 7.983465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9187832
• LogD (pH = 7.4): 1.8198615
• Log P: 1.9201974
• 摩尔折射率: 42.4035 cm^3
• 极化性: 15.949516 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: DMSO; Methanol
• 外观: Off-White to Pale Yellow Solid; Powder
• 熔点: 218-223°C; 219-221°C; 219–221 °C; 224-226°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: AN0528000
• 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
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335-H303
• GHS警示性声明: P280G-P305+P351+P338

产品相关信息

• 纯度: 97%; 98%; 98+%

详细说明

MP Biomedicals - 05217795

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - P338700

Induced choleresis in rats is mediated through multidrug resistance protein-2 (Mrp2). It enhances bile secretion.

参考文献

• Mashige, F., et al.: Clin. Chem., 24, 1150 (1978)
• Piyachaturawat, P., et al.: Eur. J. Pharmacol., 387, 221 (1978)
• Tradtrantip, L., et al.: Eur .J. Pharmacol., 547, 152 (2006).