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Hispidulin
CAS: 1447-88-7 | C16H12O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1447-88-7
Molecular Formula:
C16H12O6
Molecular Mass:
300.27 g/mol
Names and Synonyms:
Hispidulin
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Flavone, 4′,5,7-trihydroxy-6-methoxy-
5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Dinatin
Hispidulin
4′,5,7-Trihydroxy-6-methoxyflavone
5,7,4′-Trihydroxy-6-methoxyflavone
6-Methoxyapigenin
Salvitin
6-Methoxy-5,7,4′-trihydroxyflavone
Scutellarein 6-methyl ether
Hispedulin
NSC 122415
6-Methylscutellarein
Hispiludin
6-O-Methylscutellarein
Identifiers:
SMILES:
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChI:
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Key Properties
Melting Point
291-292 °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 | 300.27 g/mol | CAS Common Chemistry |
| 300.2660000000001 g/mol | RDKit | |
| 300.063388104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hispidulin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHFBPDAQLQOCBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 291-292 °C | CAS Common Chemistry |
| Name | Hispidulin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| LogP | 2.5854000000000004 | RDKit |
| Molar Refractivity | 79.46640000000001 | RDKit |
