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| CAS No.: | 578-86-9 |
|---|---|
| Name: | LIQUIRITIGENIN |
| Molecular Structure: | |
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| Formula: | C15H12O4 |
| Molecular Weight: | 256.258 |
| Synonyms: | 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-;Flavanone, 4',7-dihydroxy-(6CI,8CI);(-)-(2S)-7,4'-Dihydroxyflavanone;(-)-(S)-4',7-Dihydroxyflavanone;(-)-Liquiritigenin;(2S)-Liquiritigenin;4',7-Dihydroxyflavanone;7,4'-Dihydroxyflavanone;Liquiritigenin; |
| Density: | 1.386 g/cm3 |
| Melting Point: | 206-208 °C |
| Boiling Point: | 529.5 °C at 760 mmHg |
| Flash Point: | 206.9 °C |
| PSA: | 66.76000 |
| LogP: | 2.80430 |
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Specification
The IUPAC name of 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)- is (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one. With the CAS registry number 578-86-9, it is also named as 4',7-Dihydroxyflavanone. The product's category is Flavanones. In addition, its molecular formula is C15H12O4 and molecular weight is 256.25.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.76; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 73.14; (6)ACD/BCF (pH 7.4): 48.94; (7)ACD/KOC (pH 5.5): 750.25; (8)ACD/KOC (pH 7.4): 502.03; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.661; (13)Molar Refractivity: 68.37 cm3; (14)Molar Volume: 184.8 cm3; (15)Surface Tension: 62.7 dyne/cm; (16)Density: 1.386 g/cm3; (17)Flash Point: 206.9 °C; (18)Melting Point: 206-208 °C; (19)Enthalpy of Vaporization: 83.47 kJ/mol; (20)Boiling Point: 529.5 °C at 760 mmHg; (21)Vapour Pressure: 7.94E-12 mmHg at 25 °C.
Preparation of 4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)-: this chemical can be prepared by 4,2',4'-Trihydroxy-trans-chalcone.
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This reaction needs Trifluoroacetic acid by heating for 20 min. The yield is 50 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2c3c(O[C@H](c1ccc(O)cc1)C2)cc(O)cc3
(2)InChI: InChI=1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
(3)InChIKey: FURUXTVZLHCCNA-AWEZNQCLBC
(4)Std. InChI: InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
(5)Std. InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N