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Biochanin A
CAS: 491-80-5 | C16H12O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
491-80-5
Molecular Formula:
C16H12O5
Molecular Mass:
284.27 g/mol
Names and Synonyms:
Biochanin A
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-
Biochanin A
Isoflavone, 5,7-dihydroxy-4′-methoxy-
5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
5,7-Dihydroxy-4′-methoxyisoflavone
Genistein 4-methyl ether
4′-Methylgenistein
(-)-5,7-Dihydroxy-4′-methoxyisoflavone
Biochanin
Olmelin
Genistein 4′-methyl ether
NSC 123538
Identifiers:
SMILES:
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChI:
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Key Properties
Boiling Point
340-355 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
189-191 °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 | 284.27 g/mol | CAS Common Chemistry |
| 284.267 g/mol | RDKit | |
| 284.06847348400004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biochanin_A | CAS Common Chemistry |
| Boiling Point | 340-355 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-191 °C | CAS Common Chemistry |
| Name | Biochanin | CAS Common Chemistry |
| Biochanin A | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.9 Ų | RDKit |
| LogP | 2.8798000000000012 | RDKit |
| Molar Refractivity | 77.80160000000001 | RDKit |
