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| CAS No.: | 528-48-3 |
|---|---|
| Name: | Fisetin |
| Molecular Structure: | |
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| Formula: | C15H10O6 |
| Molecular Weight: | 286.241 |
| Synonyms: | Fisetin(6CI);Flavone, 3,3',4',7-tetrahydroxy- (8CI);2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-benzopyran-4-one;3,3',4',7-Tetrahydroxyflavone;5-Desoxyquercetin;Bois Bleu de Honqrie;C.I.75620;C.I. Natural Brown 1;Cotinin;Fisetholz;Fustel;Fustet;Junger Fustik;NSC 407010;NSC 656275;Superfustel;Superfustel K;Ungarisches Gelbholz;Ventin Sumach;Viset;Young Fustic;Young FusticCrystals;Zante Fustic; |
| EINECS: | 208-434-4 |
| Density: | 1.688 g/cm3 |
| Melting Point: | 330 ºC |
| Boiling Point: | 599.4 ºC at 760 mmHg |
| Flash Point: | 233 ºC |
| Appearance: | yellow to brown crystalline powder |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 111.13000 |
| LogP: | 2.28240 |
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-4H-chromen-4-one
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With boron tribromide In dichloromethane at 20℃; for 48h; Inert atmosphere; | 100% |
| With trimethylsilyl iodide In methanol at 35℃; for 96h; Inert atmosphere; |
3,4,2',4'-tetrahydroxy-chalcone
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With sodium carbonate / sodium bicarbonate buffer solution; potassium hydrogen sulfate complex In dichloromethane; acetone at 20℃; for 21h; | 96.7% |
3,3′,4′,7-tetraacetoxyflavone
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With sodium dithionite; water; sodium hydroxide In methanol at 20℃; for 4h; Inert atmosphere; | 65% |
Fisetin 3',4'-dimethyl ether
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With hydrogen iodide; acetic anhydride |
3,7,3',4'-tetrahydroxyflavanone
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With pyridine; air for 20h; Heating; |
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| With hydrogen iodide |
2-(3,4-dimethoxy-phenyl)-3-hydroxy-7-methoxymethoxy-chromen-4-one
3,7,3',4'-tetrahydroxyflavone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: acetic acid; aqueous sulfuric acid 2: acetic acid anhydride; aqueous hydriodic acid View Scheme |
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The Fisetin, with the CAS registry number 528-48-3, has the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one. For being a kind of ochre powder, its product categories are including Flavanols; Biochemistry; Flavonoids.
The physical properties of this chemical are as below: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 46.13; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 534.08; (8)ACD/KOC (pH 7.4): 127.35; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.22; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 71.43 cm3; (15)Molar Volume: 169.5 cm3; (16)Polarizability: 28.32 ×10-24 cm3; (17)Surface Tension: 98.9 dyne/cm; (18)Density: 1.688 g/cm3; (19)Flash Point: 233 °C; (20)Enthalpy of Vaporization: 93.84 kJ/mol; (21)Boiling Point: 599.4 °C at 760 mmHg; (22)Vapour Pressure: 3.23E-15 mmHg at 25°C; (23)Exact Mass: 286.047738; (24)MonoIsotopic Mass: 286.047738; (25)Topological Polar Surface Area: 107; (26)Heavy Atom Count: 21; (27)Complexity: 459.
Use of this chemical: 2-(3,4-dihydroxy-phenyl)-3,7-dihydroxy-chromen-4-one could react to produce 3,7-dihydroxy-2-(3,4-dihydroxyphenyl-2,5,6-D3)-4H-1-benzopyran-4-one-8-D. This reaction could happen in the presence of the reagent of D3PO4 & BF3 , and the solvent of D2O, and it needs the reaction time of 1 day and the reaction temperature of 55 ℃ with its yield of 78 %.
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When you are dealing with this chemical, you should be careful. This is irritating to eyes, respiratory system and skin, so you should avoid contacting with skin and eyes and then do not breathe dust.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
(2)InChI: InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
(3)InChIKey: XHEFDIBZLJXQHF-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01998, |
