Basic information
- Name:
4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
- Superlist Name:
- Quercitrin
- CAS No.:
522-12-3
- Molecular Structure:
![Molecular Structure of 522-12-3 (4H-1-Benzopyran-4-one,3-[(6-deoxy-a-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-)](http://www.lookchem.com/300w/2010/0621/522-12-3.jpg)
- Formula:
- C21H20O11
- Molecular Weight:
- 448.38
- Synonyms:
- Quercitrin(7CI,8CI);3,3',4',5,7-Pentahydroxyflavone 3-L-rhamnoside;3-O-Rhamnosylquercetin;5,7,3',4'-Tetrahydroxyflavonol3-O-rhamnoside;C.I. 75720;NSC 9221;Quercetin 3-L-rhamnoside;Quercetin 3-O-a-L-rhamnopyranoside;Quercetin 3-O-a-rhamnopyranoside;Quercetin 3-rhamnoside;Quercimelin;Quercitroside;WA 17779;
- EINECS:
- 208-322-5
- Density:
- 1.79 g/cm3
- Melting Point:
- 174-183 °C
- Boiling Point:
- 814 °C at 760 mmHg
- Flash Point:
- 288.3 °C
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Specification
The IUPAC name of Quercitrin is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one. With the CAS registry number 522-12-3, it is also named as 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-benzopyran-4-one. The product's categories are Flavanols; Biochemistry; Flavonoids; Biochemicals Found in Plants; Bioflavonoids; Nutrition Research. Besides, it is a glycoside formed from the flavonoid quercetin and the deoxy sugar rhamnose, which should be stored at 2-8 °C. In addition, its molecular formula is C21H20O11 and molecular weight is 448.38.
The other characteristics of Quercitrin can be summarized as: (1)EINECS: 208-322-5; (2)ACD/LogP: 2.17; (3)# of Rule of 5 Violations: 2; (4)ACD/LogD (pH 5.5): 2.05; (5)ACD/LogD (pH 7.4): 0.52; (6)ACD/BCF (pH 5.5): 19.77; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 271.71; (9)ACD/KOC (pH 7.4): 8.14; (10)#H bond acceptors: 11; (11)#H bond donors: 7; (12)#Freely Rotating Bonds: 10; (13)Index of Refraction: 1.775; (14)Molar Refractivity: 104.45 cm3; (15)Molar Volume: 249.9 cm3; (16)Surface Tension: 118.9 dyne/cm; (17)Density: 1.79 g/cm3; (18)Flash Point: 288.3 °C; (19)Melting Point: 170 °C; (20)Water Solubility: 64 mg/L at 16 °C; (21)Enthalpy of Vaporization: 124.05 kJ/mol; (22)Boiling Point: 814 °C at 760 mmHg; (23)Vapour Pressure: 5.22E-28 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2C(\O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)=C(/Oc3cc(O)cc(O)c23)c4ccc(O)c(O)c4
(2)InChI: InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
(3)InChIKey: OXGUCUVFOIWWQJ-HQBVPOQABA
(4)Std. InChI: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
(5)Std. InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 200mg/kg (200mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| rabbit | LD | intravenous | > 150mg/kg (150mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 41, Pg. 119, 1952. |