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| CAS No.: | 6151-25-3 |
|---|---|
| Name: | Quercetin dihydrate |
| Molecular Structure: | |
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| Formula: | C15H10O7.2 H2O |
| Molecular Weight: | 338.29 |
| Synonyms: | 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate (9CI);Flavone,3,3',4',5,7-pentahydroxy-, dihydrate (8CI);3,3',4',5,7-Pentahydroxyflavonedihydrate;Quercetin;4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, hydrate (1:2); |
| EINECS: | 204-187-1 |
| Density: | 1.680 g/cm3 |
| Melting Point: | >300 °C(lit.) |
| Boiling Point: | 642.4 °C at 760 mmHg |
| Flash Point: | 248.1 °C |
| Solubility: | practically insoluble in water |
| Appearance: | Yellow solid. |
| Hazard Symbols: |
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| Risk Codes: | 25-46-23/24/25 |
| Safety: | 45-53 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 149.82000 |
| LogP: | 1.85940 |
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Specification
1. Introduction of Quercetin dihydrate
Quercetin dihydrate is one kind of white crystalline powder. The IUPAC Name of this chemical is 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one dihydrate. It is not a water soluble product and its water solubility is practically insoluble. Besides, the Product Categories of Quercetin dihydrate is Flavanols; Biochemistry; Flavonoids; C15 to C38; Carbonyl Compounds; Ketones; Signalling. In addition, the Classification Code of it is Mutation data; Tumor data.
Quercetin dihydrate (CAS NO.6151-25-3) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong acids. And also prevent it to broken down into hazardous decomposition products: carbon monoxide, carbon dioxide, acrid smoke and fumes. In addition, it should keep its containers tightly closed. Or stored in a cool, dry area away from incompatible substances.
2. Properties of Quercetin dihydrate
Physical properties about Quercetin dihydrate are:
(1)Flash Point: 248.1 °C; (2)Colour Index: 75670; (3)Melting point: >300 °C(lit.); (4)Enthalpy of Vaporization: 98.26 kJ/mol; (5)Boiling Point: 642.4 °C at 760 mmHg; (6)Vapour Pressure of Quercetin dihydrate(6151-25-3): 4.24E-17 mmHg at 25 °C; (7)H-Bond Donor: 7; (8)H-Bond Acceptor: 9; (9)Rotatable Bond Count: 1; (10)Tautomer Count: 435; (11)Exact Mass: 338.063782; (12)MonoIsotopic Mass: 338.063782; (13)Topological Polar Surface Area: 129; (14)Heavy Atom Count: 24; (15)Formal Charge: 0; (16)Complexity: 488; (17)Isotope Atom Count: 0; (18)Defined Atom Stereocenter Count: 0; (19)Undefined Atom Stereocenter Count: 0; (20)Defined Bond Stereocenter Count: 0; (21)Undefined Bond Stereocenter Count: 0; (22)Covalently-Bonded Unit Count: 3.
3. Structure Descriptors of Quercetin dihydrate
(1)Canonical SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O
(2)InChI: InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
(3)InChIKey: GMGIWEZSKCNYSW-UHFFFAOYSA-N
(4)Smiles: c1(c(O)c(=O)c2c(O)cc(O)cc2o1)c1cc(O)c(O)cc1.O.O
4. Toxicity information of Quercetin dihydrate
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 159mg/kg (159mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: MUSCLE WEAKNESS | Proceedings of the Society for Experimental Biology and Medicine. Vol. 77, Pg. 269, 1951. |
Or
| 1. | mmo-sat 15 µg/plate | MUREAV Mutation Research. 206 (1988),201. | ||
| 2. | mma-sat 7500 ng/plate | MUREAV Mutation Research. 206 (1988),201. | ||
| 3. | orl-rat TDLo:1350 g/kg/77W-C:ETA,REP | CALEDQ Cancer Letters (Shannon, Ireland). 13 (1981),15. | ||
| 4. | orl-rat TD:4250 g/kg/121W-C:ETA,REP | CALEDQ Cancer Letters (Shannon, Ireland). 13 (1981),15. | ||
| 5. | orl-mus LD50:159 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 77 (1951),269. |
5. Safety information of Quercetin dihydrate
Poison by ingestion. Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits acrid smoke and irritating fumes. See also QUERCETIN.
Hazard Codes:
T Risk Statements: 25-46-23/24/25
R25 :Toxic if swallowed.
R46:May cause heritable genetic damage.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 45-53
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S53:Avoid exposure - obtain special instructions before use.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: LK8950000
HazardClass: 6.1
PackingGroup: III
6. Uses of Quercetin dihydrate
Bioflavonoid that provides relieve from chronic pelvic pain syndrome in men. Quercetin dihydrate is a potent anti-oxidant and bioflavonoid found in fruits and vegetables such as grapes. This is one of the nutrients that gives wine its health-boosting powers.