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Molecule
Biochanin A
CAS: 491-80-5 · C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 491-80-5
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
491-80-5
SMILES
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChI Key
WUADCCWRTIWANL-UHFFFAOYSA-N
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
Names and Synonyms
- Biochanin A Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)- Synonym
- Biochanin A Synonym
- Isoflavone, 5,7-dihydroxy-4′-methoxy- Synonym
- 5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 5,7-Dihydroxy-4′-methoxyisoflavone Synonym
- Genistein 4-methyl ether Synonym
- 4′-Methylgenistein Synonym
- (-)-5,7-Dihydroxy-4′-methoxyisoflavone Synonym
- Biochanin Synonym
- Olmelin Synonym
- Genistein 4′-methyl ether Synonym
- NSC 123538 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biochanin_A | 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 |
| 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 |
| 2.8798 | RDKit | |
| Molar Refractivity | 77.80160000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 284.06847348400004 g/mol | RDKit |
| Boiling Point | 340-355 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
