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Liquiritigenin
CAS: 578-86-9 | C15H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-86-9
Molecular Formula:
C15H12O4
Molecular Mass:
256.26 g/mol
Names and Synonyms:
Liquiritigenin
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
Flavanone, 4′,7-dihydroxy-
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-
(2S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Liquiritigenin
7,4′-Dihydroxyflavanone
4′,7-Dihydroxyflavanone
(-)-(2S)-7,4′-Dihydroxyflavanone
(2S)-Liquiritigenin
(-)-(S)-4′,7-Dihydroxyflavanone
(-)-Liquiritigenin
Menerba
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Identifiers:
SMILES:
O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21
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
Key Properties
Melting Point
182-183 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.26 g/mol | CAS Common Chemistry |
| 256.257 g/mol | RDKit | |
| 256.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Liquiritigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | Liquiritigenin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.8043000000000013 | RDKit |
| Molar Refractivity | 68.53010000000003 | RDKit |
