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| CAS No.: | 961-29-5 |
|---|---|
| Name: | Isoliquiritigenin |
| Molecular Structure: | |
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| Formula: | C15H12O4 |
| Molecular Weight: | 256.258 |
| Synonyms: | 2-Propen-1-one,1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (E)-;Chalcone, 2',4,4'-trihydroxy-(6CI,7CI,8CI);2',4,4'-Trihydroxychalcone;GU 17; |
| Density: | 1.384 g/cm3 |
| Melting Point: | 206-210 °C |
| Boiling Point: | 504.015 °C at 760 mmHg |
| Flash Point: | 272.711 °C |
| Solubility: | water: <0.1 mg/mL |
| Appearance: | powder |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 77.76000 |
| LogP: | 2.69950 |
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Specification
The IUPAC name of Isoliquiritigenin is (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one. With the CAS registry number 961-29-5, it is also named as 4,2',4'-Trihydroxychalcone. The product's categories are Chalcones; The group of Liquorice. Besides, it is yellow to orange powder, which should be stored in sealed, dark place at 2-8 °C. This chemical is used as cosmetic additives and food additives. In addition, its molecular formula is C15H12O4 and molecular weight is 256.25.
The other characteristics of Isoliquiritigenin can be summarized as: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.741; (4)ACD/LogD (pH 7.4): 2.381; (5)ACD/BCF (pH 5.5): 71.092; (6)ACD/BCF (pH 7.4): 31.004; (7)ACD/KOC (pH 5.5): 733.124; (8)ACD/KOC (pH 7.4): 319.718; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.715; (13)Molar Refractivity: 72.753 cm3; (14)Molar Volume: 185.113 cm3 ; (15)Surface Tension: 70.294 dyne/cm; (16)Density: 1.384 g/cm3; (17)Flash Point: 272.711 °C; (18)Melting Point: 206-210 °C; (19)Solubility: H2O: <0.1 mg/mL; (20)Enthalpy of Vaporization: 80.267 kJ/mol; (21)Boiling Point: 504.015 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Isoliquiritigenin: this chemical can be prepared by the hydrolysis of 1-[2-Hydroxy-4-(tetrahydro-pyran-2-yloxy)-phenyl]-3-[4-(tetrahydro-pyran-2-yloxy)-phenyl]-propenone. The reaction needs p-Toluenesulfonic acid and Methanol at temperature of 20 °C for 3 hours. The yield is 90 %.
Uses of Isoliquiritigenin: it can be used to produce 7-Hydroxy-2-(4-hydroxy-phenyl)-chromen-4-one.
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This reaction needs Potassium acetate, iodine and Acetic acid by heating for 19 hours. The yield is 60 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1/C=C/C(=O)c2ccc(cc2O)O)O
(2)InChI: InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
(3)InChIKey: DXDRHHKMWQZJHT-FPYGCLRLBB
(4)Std. InChI: InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
(5)Std. InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 3gm/kg (3000mg/kg) | United States Patent Document. Vol. #4898890, | |
| mouse | LDLo | oral | 1gm/kg (1000mg/kg) | United States Patent Document. Vol. #4898890, |