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| CAS No.: | 305-01-1 |
|---|---|
| Name: | Esculetin |
| Article Data: | 50 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H6O4 |
| Molecular Weight: | 178.144 |
| Synonyms: | Coumarin,6,7-dihydroxy- (8CI);6,7-Dihydroxy-2-benzopyrone;6,7-Dihydroxycoumarin;Aesculetin;Asculetine;Cichorigenin;Cichoriin aglycon;Esculin aglycon;NSC 26428; |
| EINECS: | 206-161-5 |
| Density: | 1.563 g/cm3 |
| Melting Point: | 271-273 °C(lit.) |
| Boiling Point: | 469.7 °C at 760 mmHg |
| Flash Point: | 201.4 °C |
| Solubility: | slightly soluble in water |
| Appearance: | yellowish crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 70.67000 |
| LogP: | 1.20420 |
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| Conditions | Yield |
|---|---|
| With hydrogen; palladium 10% on activated carbon In methanol Product distribution / selectivity; | 100% |
| Conditions | Yield |
|---|---|
| With sulfuric acid for 2h; Heating; | 85% |
| Stage #1: malic acid; 1,2,4-triacetoxybenzene With sulfuric acid at 100℃; for 2h; Stage #2: With acetic acid at 120℃; for 18h; | 78% |
| With sulfuric acid at 80℃; for 1.5h; | 65% |
| Conditions | Yield |
|---|---|
| Stage #1: ayapin; aluminum tri-bromide In ethanethiol at 0 - 20℃; Stage #2: With hydrogenchloride In water at 0 - 20℃; Product distribution / selectivity; | 84.4% |
- 305-01-1
aesculetin
| Conditions | Yield |
|---|---|
| With water; acetic acid Product distribution / selectivity; | 83.7% |
| With hydrogenchloride; water at 120℃; for 2h; Product distribution / selectivity; | 72% |
| Conditions | Yield |
|---|---|
| With sodium acetate In N,N-dimethyl-formamide at 180℃; for 5h; Product distribution / selectivity; | 80% |
| Conditions | Yield |
|---|---|
| With aluminium(III) iodide In acetonitrile at 80℃; for 18h; | 77% |
| Conditions | Yield |
|---|---|
| With phenolase 1.) sodium phosphate buffer pH=6.6, room temp., 40 min; 2.) boiling, 3 min; | 40 mg |
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| With citrate buffer; phosphate buffer; soybean β-glucosidase at 40℃; pH=5.0; Enzyme kinetics; | |
| With β-cyclodextrin dicyanohydrin; Fe(III) ammonium citrate In phosphate buffer at 25 - 60℃; pH=8.0; Kinetics; |
| Conditions | Yield |
|---|---|
| With sulfuric acid hydrolysis; |
- 619-60-3
4-(N,N-dimethylamino)phenol
A
- 305-01-1
aesculetin
B
- 54737-34-7
4-(N,N-dimethylamino)phenoxyl radical
| Conditions | Yield |
|---|---|
| With potassium hydroxide In water Equilibrium constant; Irradiation; |
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Specification
The Esculetin is an organic compound with the formula C9H6O4. The IUPAC name of this chemical is 6,7-dihydroxychromen-2-one. With the CAS registry number 305-01-1, it is also named as 2H-1-benzopyran-2-one, 6,7-dihydroxy-. The product's categories are Coumarins; Analytical Chemistry; Mass Spectrometry; Matrix Materials (MALDI-TOF-MS). Besides, it is a yellowish crystalline powder, which is the intermediate of anti-asthmatic drugs.
Physical properties about Esculetin are: (1)ACD/LogP: 0.98; (2)ACD/LogD (pH 5.5): 0.98; (3)ACD/LogD (pH 7.4): 0.8; (4)ACD/BCF (pH 5.5): 3.24; (5)ACD/BCF (pH 7.4): 2.18; (6)ACD/KOC (pH 5.5): 80.6; (7)ACD/KOC (pH 7.4): 54.11; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.76 Å2; (12)Index of Refraction: 1.689; (13)Molar Refractivity: 43.52 cm3; (14)Molar Volume: 113.9 cm3; (15)Polarizability: 17.25×10-24cm3; (16)Surface Tension: 75.6 dyne/cm; (17)Density: 1.563 g/cm3; (18)Flash Point: 201.4 °C; (19)Enthalpy of Vaporization: 76.01 kJ/mol; (20)Boiling Point: 469.7 °C at 760 mmHg; (21)Vapour Pressure: 1.91E-09 mmHg at 25°C.
Preparation: this chemical can be prepared by hydroxysuccinic acid. This reaction will need reagent H2SO4.
Uses of Esculetin: it can be used to produce [1,3]dioxolo[4,5-g]chromen-6-one bt heating. It will need reagent K2CO3 and solvent dimethylsulfoxide with reaction time of 3 hours. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. 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)SMILES: O=C/2Oc1cc(O)c(O)cc1\C=C\2
(2)InChI: InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
(3)InChIKey: ILEDWLMCKZNDJK-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
(5)Std. InChIKey: ILEDWLMCKZNDJK-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1500mg/kg (1500mg/kg) | Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64, Pg. 714, 1968. |