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| CAS No.: | 480-10-4 |
|---|---|
| Name: | ASTRAGALIN |
| Molecular Structure: | |
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| Formula: | C21H20O11 |
| Molecular Weight: | 448.383 |
| Synonyms: | Astragalin(6CI,7CI,8CI);3-Glucosylkaempferol;4',5,7-Trihydroxyflavone 3-b-D-glucopyranoside;Astragaline;K 5;Kaempferol 3-O-glucoside;Kaempferol 3-O-b-D-glucopyranoside;Kaempferol 3-O-b-D-glucoside;Kaempferol 3-O-b-glucoside;Kaempferol3-glucoside;Kaempferol 3-b-D-glucopyranoside;Kaempferol 3-b-D-glucoside;5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; |
| Density: | 1.79 g/cm3 |
| Melting Point: | 223-229 °C |
| Boiling Point: | 823.2 °C at 760 mmHg |
| Flash Point: | 291.5 °C |
| Safety: | 22 |
| PSA: | 190.28000 |
| LogP: | -0.24450 |
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Specification
The CAS register number of Astragalin is 480-10-4. It also can be called as Kaempferol 3-O-beta-D-glucopyranoside and the IUPAC name about this chemical is 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one. The molecular formula about this chemical is C21H20O11 and the molecular weight is 448.38. It belongs to the Tetra-substituted Flavones. When you are using it, please do not breathe dust. This chemial can be isolated from Phytolacca americana (the American pokeweed).
Physical properties about Astragalin are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 13.61; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 209.13; (8)ACD/KOC (pH 7.4): 6.81; (9)#H bond acceptors: 11; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 109.37Å2; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 104.45 cm3; (15)Molar Volume: 250.3 cm3; (16)Polarizability: 41.41x10-24cm3; (17)Surface Tension: 119.1 dyne/cm; (18)Enthalpy of Vaporization: 125.42 kJ/mol; (19)Boiling Point: 823.2 °C at 760 mmHg; (20)Vapour Pressure: 1.09E-28 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2C(\O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)=C(/Oc3cc(O)cc(O)c23)c4ccc(O)cc4
(2)InChI: InChI=1/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
(3)InChIKey: JPUKWEQWGBDDQB-QSOFNFLRBV
(4)Std. InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
(5)Std. InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N