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| CAS No.: | 21637-25-2 |
|---|---|
| Name: | ISOQUERCITRIN |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C21H20O12 |
| Molecular Weight: | 464.383 |
| Synonyms: | Flavone,3,3',4',5,7-pentahydroxy-, 3-b-D-glucofuranoside (8CI);Isoquercitrin;Isoquercitroside;Isotrifoliin;Quercetin 3-(b-D-glucofuranoside);Quercetin 3-O-b-D-glucofuranoside; |
| EINECS: | 244-488-5 |
| Density: | 1.879 g/cm3 |
| Melting Point: | 225-227° |
| Boiling Point: | 916.258 °C at 760 mmHg |
| Flash Point: | 322.305 °C |
| Safety: | 24/25 |
| Transport Information: | UN 2811 |
| PSA: | 210.51000 |
| LogP: | -0.53890 |
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Specification
The CAS register number of Isoquercitrin is 21637-25-2. It also can be called as 2-(3,4-Hihydroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one and the systematic name about this chemical is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl β-D-glucofuranoside. The molecular formula about this chemical is C21H20O12 and the molecular weight is 464.38. It belongs to the Flavanols.
Physical properties about Isoquercitrin are: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 54.88; (8)ACD/KOC (pH 7.4): 1.91; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 118.6Å2; (13)Index of Refraction: 1.803; (14)Molar Refractivity: 105.98 cm3; (15)Molar Volume: 247.1 cm3; (16)Polarizability: 42.01x10-24cm3; (17)Surface Tension: 134.8 dyne/cm; (18)Enthalpy of Vaporization: 139.58 kJ/mol; (19)Boiling Point: 916.3 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c4c(O)cc(O)cc4O/C(c1ccc(O)c(O)c1)=C3/O[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O
(2)InChI: InChI=1/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
(3)InChIKey: OPJZLUXFQFQYAI-GNPVFZCLBD
(4)Std. InChI: InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19-,21+/m1/s1
(5)Std. InChIKey: OPJZLUXFQFQYAI-GNPVFZCLSA-N