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Esculin
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Name

Esculin

 EINECS 208-517-5
CAS No. 531-75-9 Density 1.679 g/cm3
PSA 149.82000 LogP -1.32270
Solubility Moderately soluble in water Melting Point 203 °C
Formula C15H16O9 Boiling Point 697.7 °C at 760 mmHg
Molecular Weight 340.287 Flash Point 262.8 °C
Transport Information UN 2924 3/PG 2 Appearance White to nearly white
Safety 26-36/37/39-45-24/25-36/37 Risk Codes 11-20/21/22-34-68/20/21/22-36/37/38
Molecular Structure Molecular Structure of 531-75-9 (Esculin) Hazard Symbols FlammableF, CorrosiveC, IrritantXi
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;

Article Data 5

Esculin Synthetic route

34340-36-8

7-benzyloxy-6-β-D-glucopyranosyloxy-coumarin

531-75-9

esculin

Conditions
ConditionsYield
With methanol; Pd-BaSO4 Hydrogenation;
895-61-4

6-hydroxy-7-phenylmethoxy-2H-1-benzopyran-2-one

531-75-9

esculin

Conditions
ConditionsYield
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
100-44-7

benzyl chloride

531-75-9

esculin

Conditions
ConditionsYield
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
ConditionsYield
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
572-09-8

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide

531-75-9

esculin

Conditions
ConditionsYield
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

C88H56N4(4+)*4Cl(1-)*2C15H16O9

A

C88H60N4O4

B

531-75-9

esculin

Conditions
ConditionsYield
With water; sodium hydrogencarbonate at 20℃;

C88H56N4(4+)*4Cl(1-)*2C15H16O9

A

C88H56N4(4+)*4Cl(1-)

B

531-75-9

esculin

Conditions
ConditionsYield
With sodium hydrogencarbonate In water-d2 at 20℃; for 18h;

C88H56N4(4+)*4Cl(1-)

531-75-9

esculin

C88H56N4(4+)*4Cl(1-)*2C15H16O9

Conditions
ConditionsYield
In water-d2 at 20℃; for 0.0833333h; Time;100%
77-78-1

dimethyl sulfate

531-75-9

esculin

20186-29-2

7-methoxycoumarin-6-β-D-glucopyranoside

Conditions
ConditionsYield
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
ConditionsYield
With toluene-4-sulfonic acid In acetone at 20℃; for 24h;98%

Esculin Chemical Properties

Molecular Structure of 2H-1-Benzopyran-2-one,6-(b-D-glucopyranosyloxy)-7-hydroxy- (CAS NO.531-75-9):

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

Esculin 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.

Esculin Safety Profile

Hazard Codes: FlammableF,CorrosiveC,IrritantXi
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

Esculin 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 .

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