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3′,4′,7-Trihydroxyisoflavone
CAS: 485-63-2 | C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
485-63-2
Molecular Formula:
C15H10O5
Molecular Mass:
270.24 g/mol
Names and Synonyms:
3′,4′,7-Trihydroxyisoflavone
4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-7-hydroxy-
Isoflavone, 3′,4′,7-trihydroxy-
3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
3′,4′,7-Trihydroxyisoflavone
3′-Hydroxydaidzein
7,3′,4′-Trihydroxyisoflavone
Identifiers:
SMILES:
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12
InChI:
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
Key Properties
Melting Point
245-250 °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 | 270.24 g/mol | CAS Common Chemistry |
| 270.05282342000004 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H | CAS Common Chemistry |
| InChI Key | InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-250 °C | CAS Common Chemistry |
| Name | 3′,4′,7-Trihydroxyisoflavone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.9 Ų | RDKit |
| LogP | 2.5768000000000013 | RDKit |
| Molar Refractivity | 72.9144 | RDKit |
