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Molecule
Apigenin
CAS: 520-36-5 · C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 520-36-5
- Molecular Formula
- C15H10O5
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
520-36-5
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChI Key
KZNIFHPLKGYRTM-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Names and Synonyms
- Apigenin Common Name
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- Flavone, 4′,5,7-trihydroxy- Synonym
- 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Apigenin Synonym
- Chamomile Synonym
- C.I. Natural Yellow 1 Synonym
- 4′,5,7-Trihydroxyflavone Synonym
- Apigenine Synonym
- Apigenol Synonym
- 5,7,4′-Trihydroxyflavone Synonym
- LY 080400 Synonym
- UCCF 031 Synonym
- Pelargidenon 1449 Synonym
- Apegenin Synonym
- Versulin Synonym
- NSC 83244 Synonym
- 5,7-Dihydroxy-2-(4-hydroxyphenyl)chromen-4-one Synonym
- 5,7-Dihydroxy-2-p-hydroxyphenyl-4-chromenone Synonym
- ST 056301 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Apigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H | CAS Common Chemistry |
| InChI Key | InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 347.5 °C | CAS Common Chemistry |
| Name | Apigenin | 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 |
| 86.99 Ų | chempirical lib | |
| LogP | 2.576800000000001 | RDKit |
| 2.5768 | RDKit | |
| Molar Refractivity | 72.91440000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.05282342000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O5.
