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| CAS No.: | 153-18-4 |
|---|---|
| Name: | Rutin |
| Molecular Structure: | |
|
|
|
| Formula: | C27H30O16 |
| Molecular Weight: | 610.526 |
| Synonyms: | Forsythia fruit;Birutin;Oxyritin;4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-;Venoruton;Rutinion acid;Tanrutin;C.I. 75730;Rutinic acid;Rutoside; |
| EINECS: | 205-814-1 |
| Density: | 1.827 g/cm3 |
| Melting Point: | 195 °C (dec.)(lit.) |
| Boiling Point: | 983.1 °C at 760 mmHg |
| Flash Point: | 325.4 °C |
| Solubility: | 12.5 g/100 mL in water |
| Appearance: | pale-yellow crystalline solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 269.43000 |
| LogP: | -1.68710 |
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- 153-18-4
rutin
| Conditions | Yield |
|---|---|
| at 20℃; Equilibrium constant; pH=13.5; | |
| at 20℃; Rate constant; Equilibrium constant; pH=13.5; |
| Conditions | Yield |
|---|---|
| With α-acetobromorutinose in fluessigem NH3; |
| Conditions | Yield |
|---|---|
| With ammonium bicarbonate In acetic acid methyl ester; water at 45℃; for 0.75h; Purification / work up; | |
| In acetic acid methyl ester; water at 45℃; for 0.5h; Purification / work up; |
- 153-18-4
rutin
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 20℃; for 1h; |
- 482-35-9
isoquercetin
| Conditions | Yield |
|---|---|
| With Aspergillus niger crude enzyme extract In methanol at 60℃; for 4h; pH=6; aq. piperazine-HCl buffer; Enzymatic reaction; | 99% |
| With hesperidinase In aq. buffer at 40℃; for 0.666667h; pH=9; Activation energy; Temperature; Concentration; Ionic liquid; Enzymatic reaction; | 98.6% |
| With hesperidinase from Aspergillus niger; water In aq. buffer at 40℃; for 0.666667h; pH=9; Temperature; Flow reactor; Enzymatic reaction; | 98.6% |
- 153-18-4
rutin
| Conditions | Yield |
|---|---|
| Stage #1: rutin With triethylamine sulfurtrioxide In N,N-dimethyl acetamide at 20 - 100℃; for 0.5h; Microwave irradiation; Stage #2: With triethylamine In N,N-dimethyl acetamide; acetone at 4℃; for 24h; Stage #3: With sodium acetate In water | 99% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; methanol for 3h; Heating; | 96% |
| With water at 100℃; Kinetics; Ionic liquid; | 90% |
| With sulfuric acid; water at 20℃; for 0.166667h; | 89% |
| Conditions | Yield |
|---|---|
| With chitosan In methanol at 75℃; for 3h; Concentration; Temperature; Autoclave; | 96% |
| With natural polymer sodium alginate In methanol at 70℃; for 4h; Temperature; Autoclave; | 87.6% |
| Stage #1: oxirane; rutin With sodium hydroxide In water at 75℃; for 6h; Stage #2: With hydrogenchloride In water pH=4; |
- 153-18-4
rutin
| Conditions | Yield |
|---|---|
| With α-L-rhamnosidase from Aspergillus niger JMU-TS528 at 60℃; for 1h; pH=3 - 5; Kinetics; Catalytic behavior; pH-value; Temperature; Concentration; Enzymatic reaction; | 95.1% |
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Specification
Rutin, its cas register number is 153-18-4. The other name is rutoside, quercetin-3-rutinoside and sophorin and it is a citrus flavonoid glycoside found in buckwheat, the leaves and asparagus, and petioles of Rheum species. Rutin is also found in the fruit of the Fava D'Anta tree, fruits and fruit rinds and berries such as mulberry and cranberries. Its name comes from the name of Ruta graveolens, a plant that also contains rutin.
Physical properties about Rutin are: (1)ACD/LogP: -0.903; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.99; (4)ACD/LogD (pH 7.4): -2.44; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4):1.00; (7)ACD/KOC (pH 5.5): 6.32 ; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 16; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 16; (12)Index of Refraction: 1.765; (13)Molar Refractivity: 138.172 cm3; (14)Molar Volume: 334.168 cm3; (15)Polarizability: 54.776 10-24cm3; (16)Surface Tension: 125.226997375488 dyne/cm; (17)Density: 1.827 g/cm3; (18)Flash Point: 325.407 °C; (19)Enthalpy of Vaporization: 150.124 kJ/mol; (20)Boiling Point: 983.144 °C at 760 mmHg
When you are using Rutin, please be cautious about it as the following:
1. Avoid contact with skin and eyes;
2. Wear suitable protective clothing;
3. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1;
(2)InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N;
(3)Smilesc1(c(c(c2c(cc(cc2o1)O)O)=O)O[C@@H]1O[C@H](CO[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H](O2)C)O)O)[C@@H](O)[C@@H]([C@H]1O)O)c1cc(c(O)cc1)O
The toxicity data is as follows:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source guinea pig LD50 intraperitoneal 2gm/kg (2000mg/kg) Eksperimentalna Meditsina i Morfologiya. Vol. 19, Pg. 207, 1980. mouse LD50 intraperitoneal 200mg/kg (200mg/kg) National Technical Information Service. Vol. AD277-689, mouse LD50 intravenous 950mg/kg (950mg/kg) Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 39, Pg. 556, 1950. rat LD50 intraperitoneal 2gm/kg (2000mg/kg) Eksperimentalna Meditsina i Morfologiya. Vol. 19, Pg. 207, 1980.