1-(3-acetyl-2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase编号: 79552
• 分子式: C10H10O5
• 平均质量: 210.1834
• 单一同位素质量: 210.05282342
• SMILES: O=C(c1c(cc(c(c1O)C(=O)C)O)O)C
• Canonical SMILES: CC(=O)c1c(O)cc(c(c1O)C(=O)C)O
• InChI: InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3
• InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2,4-diacetylphloroglucinol
• 别名: 2,4-Diacetylphloroglucinol; 2,4-Diacetylbenzene-1,3,5-triol; 2,4-DAPG; 2,4-Diacetylphloroglucinol; 1,1'-(2,4,6-Trihydroxy-1,3-phenylene)bis-ethanone; 1,3-Diacetyl-2,4,6-trihydroxybenzene; 5-Acetyl-2,4,6-trihydroxyacetophenone; DAPG

登记号

• CAS号: 2161-86-6
• MDL号: MFCD00100483
• PubChem SID: 162044315
• PubChem CID: 16547
• CHEMBL: 276139
• Chemspider ID: 15687
• 美国药典/FDA物质标识码: 8XV4YYO3WN
• 维基百科标题: 2,4-Diacetylphloroglucinol

理论计算性质

• Acid pKa: 8.443779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7773552
• LogD (pH = 7.4): 2.7404046
• Log P: 2.777845
• 摩尔折射率: 52.8063 cm^3
• 极化性: 19.72164 Å^3
• 极化表面积: 94.83 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

• 溶解度: Ethanol; Methanol
• 外观: Light Pink to Light Orange Solid
• 熔点: 166-167°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant/Store at -20°C/Store under Argon

详细说明

Toronto Research Chemicals - D365500

A secondary metabolite of P. Fluorescens strain CHAO which is a pathogen suppressor as well as showing inhibitory effects on bacteria, fungi, and plants. Also show marked antiviral activity against both RNA virus with envelop (vesicular stomatitis vir

参考文献

• Journal of Antibiotics, 31,11, 1201 (1978)
• Tada, M., et al.: Agric. Biol. Chem., 54, 3061 (1978)
• Tada, M., et al.: J. Med. Chem., 35, 1209 (1978)
• Molecular Plant-Microbe Interactions, 5, 1 (1992)