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| CAS No.: | 551-15-5 |
|---|---|
| Name: | LIQUIRITIN(SH) |
| Molecular Structure: | |
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| Formula: | C21H22O9 |
| Molecular Weight: | 418.4 |
| Synonyms: | 4H-1-Benzopyran-4-one,2-[4-(b-D-glucopyranosyloxy)phenyl]-2,3-dihydro-7-hydroxy-,(S)-;Liquiritin (6CI,7CI,8CI);4',7-Dihydroxyflavanone 4'-(b-D-glucopyranoside);4',7-Dihydroxyflavanone 4'-(b-D-glucoside);7-Hydroxyflavanone 4'-O-glucoside;Likviritin;Liquiritoside;Liquiritin; |
| Density: | 1.529 g/cm3 |
| Melting Point: | 208 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 746.8 °C at 760 mmHg |
| Flash Point: | 265.9 °C |
| PSA: | 145.91000 |
| LogP: | 0.27740 |
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Specification
The IUPAC name of Liquiritin is (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one. With the CAS registry number 551-15-5, it is also named as 4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside). The product's category is Flavanones, and the other registry numbers are 100483-53-2; 17654-21-6; 30372-08-8; 31564-20-2. In addition, its molecular formula is C21H22O9 and molecular weight is 418.39.
The other characteristics of Liquiritin can be summarized as: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.43; (5)ACD/BCF (pH 5.5): 1.69; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 50.68; (8)ACD/KOC (pH 7.4): 33.88; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 90.91 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 102.19 cm3; (15)Molar Volume: 273.4 cm3; (16)Polarizability: 40.51×10-24cm3; (17)Surface Tension: 77.9 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 265.9 °C; (20)Enthalpy of Vaporization: 114.25 kJ/mol; (21)Boiling Point: 746.8 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-23 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C3c4ccc(O)cc4O[C@H](c2ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)cc2)C3
(2)InChI: InChI=1/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
(3)InChIKey: DEMKZLAVQYISIA-ZRWXNEIDBX
(4)Std. InChI: InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
(5)Std. InChIKey: DEMKZLAVQYISIA-ZRWXNEIDSA-N