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| CAS No.: | 531-75-9 |
|---|---|
| Name: | Esculin |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C15H16O9 |
| Molecular Weight: | 340.287 |
| Synonyms: | Esculin (7CI,8CI);(-)-Esculin;6,7-Dihydroxycoumarin 6-glucoside;6-(b-D-Glucopyranosyloxy)-7-hydroxycoumarin;Aesculin;Bicolorin;Crataegin;Enallachrome;Escolin;Escosyl;Esculetin 6-O-glucoside;Esculetin6-b-D-glucoside;Esculine;Esculoside;Polychrom;Polychrome;Vitamin C2; |
| EINECS: | 208-517-5 |
| Density: | 1.679 g/cm3 |
| Melting Point: | 203 °C |
| Boiling Point: | 697.7 °C at 760 mmHg |
| Flash Point: | 262.8 °C |
| Solubility: | Moderately soluble in water |
| Appearance: | White to nearly white |
| Hazard Symbols: |
 F,  C,  Xi
|
| Risk Codes: | 11-20/21/22-34-68/20/21/22-36/37/38 |
| Safety: | 26-36/37/39-45-24/25-36/37 |
| Transport Information: | UN 2924 3/PG 2 |
| PSA: | 149.82000 |
| LogP: | -1.32270 |
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- 34340-36-8
7-benzyloxy-6-β-D-glucopyranosyloxy-coumarin
- 531-75-9
esculin
| Conditions | Yield |
|---|---|
| With methanol; Pd-BaSO4 Hydrogenation; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aqueous alkaline solution; acetone 2: ammonia; methanol 3: palladium/barium sulfate; methanol / Hydrogenation View Scheme | |
| Multi-step reaction with 3 steps 1: aqueous alkaline solution; acetone 2: diluted methanol. NaOH-solution 3: palladium/barium sulfate; methanol / Hydrogenation View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: methanol; potassium carbonate 2: aqueous alkaline solution; acetone 3: ammonia; methanol 4: palladium/barium sulfate; methanol / Hydrogenation View Scheme | |
| Multi-step reaction with 4 steps 1: potassium hydrogencarbonate 2: aqueous alkaline solution; acetone 3: diluted methanol. NaOH-solution 4: palladium/barium sulfate; methanol / Hydrogenation View Scheme |
- 34340-35-7
7-benzyloxy-6-(tetra-O-acetyl-β-D-glucopyranosyloxy)-coumarin
- 531-75-9
esculin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ammonia; methanol 2: palladium/barium sulfate; methanol / Hydrogenation View Scheme | |
| Multi-step reaction with 2 steps 1: diluted methanol. NaOH-solution 2: palladium/barium sulfate; methanol / Hydrogenation View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: aqueous alkaline solution; acetone 2: ammonia; methanol 3: palladium/barium sulfate; methanol / Hydrogenation View Scheme | |
| Multi-step reaction with 3 steps 1: aqueous alkaline solution; acetone 2: diluted methanol. NaOH-solution 3: palladium/barium sulfate; methanol / Hydrogenation View Scheme |
| Conditions | Yield |
|---|---|
| With water; sodium hydrogencarbonate at 20℃; |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In water-d2 at 20℃; for 18h; |
| Conditions | Yield |
|---|---|
| In water-d2 at 20℃; for 0.0833333h; Time; | 100% |
| Conditions | Yield |
|---|---|
| Stage #1: esculin With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #2: dimethyl sulfate In N,N-dimethyl-formamide | 100% |
- 77-76-9
2,2-dimethoxy-propane
- 531-75-9
esculin
- 69711-94-0
6-O-esculetinyl 4',6'-di-O-isopropylidene-β-D-glucopyranoside
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In acetone at 20℃; for 24h; | 98% |
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Chemistry
Molecular Structure of 2H-1-Benzopyran-2-one,6-(b-D-glucopyranosyloxy)-7-hydroxy- (CAS NO.531-75-9):
.gif)
IUPAC Name: 7-Hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Empirical Formula: C15H16O9
Molecular Weight: 340.2821
H bond acceptors: 9
H bond donors: 5
Freely Rotating Bonds: 8
Polar Surface Area: 90.91 Å2
Index of Refraction: 1.689
Molar Refractivity: 77.35 cm3
Molar Volume: 202.6 cm3
Surface Tension: 92.6 dyne/cm
Density: 1.679 g/cm3
Flash Point: 262.8 °C
Enthalpy of Vaporization: 107.28 kJ/mol
Boiling Point: 697.7 °C at 760 mmHg
Vapour Pressure: 1.97E-20 mmHg at 25 °C
Melting Point: 203 °C
storage temp: Store at RT.
solubility methanol: 50 mg/mL hot, clear to very faintly turbid, yellow-green fluoresc.
Water Solubility: MODERATELY SOLUBLE
InChI: InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10?,12-,13+,14-,15-/m1/s1
Smiles: c12c(cc(O)c(c1)O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)oc(=O)cc2
Product Categories: Biochemistry; Glucose;Glycosides; Sugars;Functional Products; Natural Plant Extract; Pyrrolidonyl peptidase; Enzyme Substrates; Substrates by Enzyme
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1900mg/kg (1900mg/kg) | Acta Pharmaceutica Vol. 48, Pg. 127, 1998. |
Safety Profile
Hazard Codes: 
F,
C,
Xi
Risk Statements: 11-20/21/22-34-68/20/21/22-36/37/38
R11:Highly flammable.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R34:Causes burns.
R68:Possible risk of irreversible effects.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-45-24/25-36/37
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S24/25:Avoid contact with skin and eyes.
S36/37:Wear suitable protective clothing and gloves.
RIDADR: UN 2924 3/PG 2
WGK Germany: 3
RTECS: DJ3085000
F: 3-10-23
Specification
2H-1-Benzopyran-2-one,6-(b-D-glucopyranosyloxy)-7-hydroxy- , with CAS number of 531-75-9, can be called 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy- ; 6-(beta-d-glucopyranosyloxy)-7-hydroxy-2h-1-benzopyran-2-on ; Bicolorin;Crataegin ; Enallachrome ; Escosyl ; Esculetin 6-beta-D-glucoside ; Esculine .