CAS No.528-48-3,Fisetin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	528-48-3
Name:	Fisetin
Article Data:	12
Cas Database

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

Synthetic route

: 58544-90-4
2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-4H-chromen-4-one

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

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;

: 487-52-5, 21849-70-7
3,4,2',4'-tetrahydroxy-chalcone

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With sodium carbonate / sodium bicarbonate buffer solution; potassium hydrogen sulfate complex In dichloromethane; acetone at 20℃; for 21h;	96.7%

: 114840-33-4
3,3′,4′,7-tetraacetoxyflavone

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With sodium dithionite; water; sodium hydroxide In methanol at 20℃; for 4h; Inert atmosphere;	65%

: 93322-61-3
Fisetin 3',4'-dimethyl ether

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With hydrogen iodide; acetic anhydride

: 4382-36-9, 6514-92-7, 17654-28-3, 20725-03-5, 101849-13-2
3,7,3',4'-tetrahydroxyflavanone

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With pyridine; air for 20h; Heating;

3.3'.4'-trimethoxy-7-acetoxy-flavone: 3.3'.4'-trimethoxy-7-acetoxy-flavone

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With hydrogen iodide

fisetin-3'.4'-dimethyl ether-7-ethyl ether: fisetin-3'.4'-dimethyl ether-7-ethyl ether

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With hydrogen iodide

fisetin-7.3'.4'-trimethyl ether-3-acetate: fisetin-7.3'.4'-trimethyl ether-3-acetate

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With hydrogen iodide

fisetin-7.3'.4'-trimethyl ether: fisetin-7.3'.4'-trimethyl ether

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

Conditions	Yield
With hydrogen iodide

: 109688-49-5
2-(3,4-dimethoxy-phenyl)-3-hydroxy-7-methoxymethoxy-chromen-4-one

: 528-48-3
3,7,3',4'-tetrahydroxyflavone

Conditions

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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Consensus Reports

Fisetin(528-48-3) is reported in EPA TSCA Inventory.

Specification

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 %.

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,