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

• ChemBase ID: 59831
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,4,6-trihydroxyacetophenone
• Synonyms: 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; 2',4',6'-三羟基苯乙酮 水合物

Database IDs

• CAS Number: 480-66-0
• EC Number: 207-556-5
• MDL Number: MFCD00002287; MFCD00149091
• Beilstein Number: 1911197
• PubChem SID: 162064594
• PubChem CID: 68073
• CHEBI ID: 64344
• CHEMBL: 452477
• Chemspider ID: 61386
• Wikipedia Title: 2,4,6-Trihydroxyacetophenone

CALCULATED PROPERTIES

• Acid pKa: 7.983465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9187832
• LogD (pH = 7.4): 1.8198615
• Log P: 1.9201974
• Molar Refractivity: 42.4035 cm^3
• Polarizability: 15.949516 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid; Powder
• Melting Point: 218-223°C; 219-221°C; 219–221 °C; 224-226°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• RTECS: AN0528000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 98%; 98+%

DETAILS

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.

REFERENCES

• 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).