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| CAS No.: | 7085-55-4 |
|---|---|
| Name: | Troxerutin |
| Molecular Structure: | |
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| Formula: | C33H42O19 |
| Molecular Weight: | 742.685 |
| Synonyms: | trihydroxyethylrutin;4H-1-Benzopyran-4-one,2-[3,4-bis(2- hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-RL- mannopyranosyl)-a-D-glucopyranosyl]oxy]- 5-hydroxy-7-(2-hydroxyethoxy)-;Vitamin P4;Venoruton P4;Troxerutine; |
| EINECS: | 230-389-4 |
| Density: | 1.65 g/cm3 |
| Melting Point: | 181 °C |
| Boiling Point: | 1058.4 °C at 760 mmHg |
| Flash Point: | 332 °C |
| Appearance: | yellow powder |
| Safety: | 22-24/25 |
| PSA: | 297.12000 |
| LogP: | -2.69060 |
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| 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; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 80 - 85℃; | 94.9% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 68℃; for 24h; Temperature; Inert atmosphere; | 90% |
| With potassium carbonate In N,N-dimethyl-formamide for 0.133333h; Heating; |
| Conditions | Yield |
|---|---|
| With pyridine In methanol at 75 - 80℃; Reagent/catalyst; Temperature; Autoclave; | 64% |
| With sodium hydroxide In methanol; water at 60 - 70℃; Reagent/catalyst; Solvent; |
- 75-21-8
oxirane
- 153-18-4
rutin
A
- 266363-39-7
7,3',4'-trihydroxyethylisoquercitrine-3-glucoside
C
- 791084-12-3
7,4'-dihydroxyethylkaempferol-3-rutinoside
D
- 13190-91-5
7,4'-di-hydroxyethyl rutoside
E
- 7085-55-4
troxerutin
F
- 6980-20-7
5,7,3',4'-tetra-hydroxyethyl rutoside
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 75℃; for 6h; Product distribution / selectivity; |
- 7085-55-4
troxerutin
| Conditions | Yield |
|---|---|
| Stage #1: troxerutin 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 at 4℃; for 24h; Stage #3: With sodium acetate In water | 89% |
| Conditions | Yield |
|---|---|
| With pyridine at 50℃; for 72h; Enzymatic reaction; | 65% |
| With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With pyridine at 55℃; for 96h; Enzymatic reaction; | 60% |
| With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With pyridine at 60℃; for 148h; Enzymatic reaction; | 57% |
| With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 20℃; for 7h; | 57% |
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Specification
Troxerutin, with the CAS register number 7085-55-4, is also known to us as ruven; posorutin;troxerutin; trihydroxyethylrutin; vastribil;3',4',7-tris-o-(2-hydroxyethyl)rutin; 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-o-(6-o-deoxy-a-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-4h-1-benzopyran-4-one ; trihydroxylrutin. This kind of chemical belong to the categories of miscellaneous natural products;natural plant extract;intermediates & fine chemicals;pharmaceuticals and so on. As for its usage, it is usually used as the anticoagulant which has the function of resisting the formation of thrombus and it is also applied in hemiplegic paralysis, myocardial infarction and arteriosclerosis caused by the cerebral thrombosis and cerebral embolism. While using this kind of chemical, do not breathe dust and avoid contacting with skin and eyes. If yo need more safety information, you could refer to the WGK Germany 3.
Physical properties about Troxerutin are: (1)ACD/LogP: -1.897; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.04; (4)ACD/LogD (pH 7.4): -3.38; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.60; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 19; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 25; (12)Index of Refraction: 1.69 ; (13)Molar Refractivity: 171.184 cm3; (14)Molar Volume: 447.922 cm3; (15)Polarizability: 67.863 10-24cm3; (16)Surface Tension: 100.818000793457 dyne/cm; (17)Density: 1.658 g/cm3; (18)Flash Point: 332.007 °C; (19)Enthalpy of Vaporization: 162.361 kJ/mol; (20)Boiling Point: 1058.406 °C at 760 mmHg;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1;
(2)InChIKey=IYVFNTXFRYQLRP-VVSTWUKXSA-N;
(3)Smilesc1(c(c(c2c(cc(cc2o1)OCCO)O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)CO[C@@H]1[C@@H]([C@@H]([C@@H](O)[C@@H](O1)C)O)O)c1cc(c(OCCO)cc1)OCCO;
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | intraperitoneal | 27160mg/kg (27160mg/kg) | CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: CARDIOMEGALY | Therapie. Vol. 20, Pg. 879, 1965. |