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Troxerutin

  • Name Troxerutin
  • EINECS230-389-4
  • CAS No. 7085-55-4
  • Density1.65 g/cm3
  • PSA297.12000
  • LogP-2.69060
  • SolubilityN/A
  • Melting Point181 °C
  • FormulaC33H42O19
  • Boiling Point1058.4 °C at 760 mmHg
  • Molecular Weight742.685
  • Flash Point332 °C
  • Transport InformationN/A
  • Appearanceyellow powder
  • Safety22-24/25
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 7085-55-4 (Troxerutin)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data14

Troxerutin Synthetic route

75-21-8

oxirane

7085-55-4

troxerutin

Conditions
ConditionsYield
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;
540-51-2

2-bromoethanol

7085-55-4

troxerutin

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80 - 85℃;94.9%
107-07-3

2-chloro-ethanol

7085-55-4

troxerutin

Conditions
ConditionsYield
With potassium hydroxide at 68℃; for 24h; Temperature; Inert atmosphere;90%
With potassium carbonate In N,N-dimethyl-formamide for 0.133333h; Heating;
75-21-8

oxirane

23869-24-1

7-mono-O-(β-hydroxyetyl)rutoside

7085-55-4

troxerutin

Conditions
ConditionsYield
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

A

266363-39-7

7,3',4'-trihydroxyethylisoquercitrine-3-glucoside

B

7,5',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
ConditionsYield
With sodium hydroxide In water at 75℃; for 6h; Product distribution / selectivity;
7085-55-4

troxerutin

3',4'-bis(2-O-sulfate ethoxy)-7-(2-O-sulfate ethoxy)rutin

Conditions
ConditionsYield
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%
10355-47-2

glutaric acid divinyl ester

7085-55-4

troxerutin

1218941-80-0

troxerutin vinyl glutarate

Conditions
ConditionsYield
With pyridine at 50℃; for 72h; Enzymatic reaction;65%
With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction;
4074-90-2

divinyl adipate

7085-55-4

troxerutin

1218941-81-1

troxerutin vinyl adipate

Conditions
ConditionsYield
With pyridine at 55℃; for 96h; Enzymatic reaction;60%
With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction;
10355-49-4

azelaic acid divinyl ester

7085-55-4

troxerutin

1218941-82-2

troxerutin vinyl azelate

Conditions
ConditionsYield
With pyridine at 60℃; for 148h; Enzymatic reaction;57%
With pyridine; alkaline protease from Bacillus subtilis at 50℃; for 120h; Enzymatic reaction; regioselective reaction;
108-24-7

acetic anhydride

7085-55-4

troxerutin

1429915-87-6

3',4',7-tri-O-(2-acetoxyethoxy)quercetin

Conditions
ConditionsYield
With sulfuric acid at 20℃; for 7h;57%

Troxerutin 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.

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