Name: Tricetin
SKU: 520-31-0

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Basic Information

Molecular Structure:
CAS No.:	520-31-0
Name:	Tricetin
Article Data:	12

Formula:	C₁₅H₁₀O₇
Molecular Weight:	302.24
Synonyms:	Flavone,3',4',5,5',7-pentahydroxy- (8CI);5,7,3',4',5'-Pentahydroxyflavone;4H-1-Benzopyran-4-one,5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-;
Density:	1.763 g/cm³
Melting Point:	>330 °C (decomp)
Boiling Point:	721.7 °C at 760 mmHg
Flash Point:	277.9 °C
PSA:	131.36000
LogP:	1.98800

Synthetic route

: 53350-26-8
5,7-Dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

: 520-31-0
tricetin

Conditions

Conditions	Yield
With pyridine hydrochloride at 240 - 245℃; for 0.833333h;	80%
With hydrogen bromide In water Reflux;	28%

: 18103-42-9
5,7-dihydroxy-3',4',5'-trimethoxyflavone

: 520-31-0
tricetin

Conditions

Conditions	Yield
With hydrogen bromide In acetic acid for 23h; Heating;	38%
With hydrogen iodide; acetic anhydride

: 4,6-bis(methoxymethyl)-2-(3,4,5-triacetoxybenzoyloxy)acetophenone

: 520-31-0
tricetin

Conditions

Conditions	Yield
Stage #1: 4,6-bis(methoxymethyl)-2-(3,4,5-triacetoxybenzoyloxy)acetophenone With potassium hydroxide In pyridine at 50℃; for 0.333333h; Stage #2: With acetic acid In pyridine; water for 0.5h; Stage #3: With hydrogenchloride In methanol Reflux;	10%

: 1-(2,4,6-trimethoxy-phenyl)-3-(3,4,5-trimethoxy-phenyl)-propane-1,3-dione

: 520-31-0
tricetin

Conditions

Conditions	Yield
With hydrogen iodide

5,7-trimethoxy-2-<3,4,5-trimethoxy-phenyl>-chromen-4-one: 5,7-trimethoxy-2-<3,4,5-trimethoxy-phenyl>-chromen-4-one

: 520-31-0
tricetin

Conditions

Conditions	Yield
With hydrogen iodide; acetic anhydride

tricine: tricine

: 520-31-0
tricetin

Conditions

Conditions	Yield
With hydrogen iodide; acetic anhydride

: 480-66-0
2,4,6-trihydroxyacetophenone

: 520-31-0
tricetin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium-<3,4,5-trimethoxy benzoate> / 175 °C / anschliessend Erwaermen mit wss.-aethanol. Kalilauge und Erwaermen des Reaktionsprodukts mit Essigsaeure 2: aqueous hydriodic acid; acetic acid anhydride View Scheme
Multi-step reaction with 2 steps 1: sodium-<3,4,5-trimethoxy benzoate> / 175 °C / Erwaermen des Reaktionsprodukts mit wss.-aethanol. Kalilauge 2: aqueous hydriodic acid; acetic acid anhydride View Scheme
Multi-step reaction with 5 steps 1: potassium carbonate / acetone / 16 h / 20 °C 2: potassium carbonate / acetone / 24 h / 20 °C / Inert atmosphere 3: pyridine; sodium hydroxide / 2 h / 50 °C / Inert atmosphere 4: acetic acid; sulfuric acid / 5 h / 90 °C 5: pyridine hydrochloride / 0.83 h / 240 - 245 °C View Scheme
Multi-step reaction with 4 steps 1: potassium carbonate / acetone / 4 h / Inert atmosphere; Reflux 2: potassium hydroxide / ethanol / 24 h / 0 - 20 °C / Inert atmosphere 3: 2,3-dicyano-5,6-dichloro-p-benzoquinone / 1,4-dioxane / 12 h / 80 °C / Sealed tube 4: hydrogen bromide / water / Reflux View Scheme

: 1719-88-6
3,4,5-trimethoxybenzoic anhydride

: 520-31-0
tricetin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium-<3,4,5-trimethoxy benzoate> / 175 °C / anschliessend Erwaermen mit wss.-aethanol. Kalilauge und Erwaermen des Reaktionsprodukts mit Essigsaeure 2: aqueous hydriodic acid; acetic acid anhydride View Scheme
Multi-step reaction with 2 steps 1: sodium-<3,4,5-trimethoxy benzoate> / 175 °C / Erwaermen des Reaktionsprodukts mit wss.-aethanol. Kalilauge 2: aqueous hydriodic acid; acetic acid anhydride View Scheme

: 1916-07-0
3,4,5-trimethoxybenzoic acid methyl ester

: 520-31-0
tricetin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium / 140 °C 2: hydriodic acid View Scheme

: 832-58-6
1-(2,4,6-trimethoxyphenyl)ethanone

: 520-31-0
tricetin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium / 140 °C 2: hydriodic acid View Scheme

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Specification

The Tricetin, with the CAS registry number 520-31-0, is also known as 4H-1-Benzopyran-4-one, 5, 7-dihydroxy-2-(3, 4, 5-trihydroxyphenyl)-. It belongs to the product category of Penta-substituted Flavones. This chemical's molecular formula is C₁₅H₁₀O₇ and molecular weight is 302.2357. What's more, its IUPAC name is 5, 7-Dihydroxy-2-(3, 4, 5-trihydroxyphenyl)chromen-4-one.

Physical properties about Tricetin are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 58.7; (6)ACD/BCF (pH 7.4): 3.81; (7)ACD/KOC (pH 5.5): 615.74; (8)ACD/KOC (pH 7.4): 39.94; (9)#H bond acceptors: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.45 Å²; (13)Index of Refraction: 1.804; (14)Molar Refractivity: 73.61 cm³; (15)Molar Volume: 171.4 cm³; (16)Polarizability: 29.18×10^-24 cm³; (17)Surface Tension: 107.4 dyne/cm; (18)Density: 1.763 g/cm³; (19)Flash Point: 277.9 °C; (20)Enthalpy of Vaporization: 109.16 kJ/mol; (21)Boiling Point: 721.7 °C at 760 mmHg; (22)Vapour Pressure: 1.61E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O/C(=C/1)c2cc(O)c(O)c(O)c2)cc(O)cc3O
(2) InChI: InChI=1/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
(3) InChIKey: ARSRJFRKVXALTF-UHFFFAOYAZ