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Baicalein
CAS: 491-67-8 | C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-67-8
Molecular Formula:
C15H10O5
Molecular Mass:
270.24 g/mol
Names and Synonyms:
Baicalein
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-phenyl-
Flavone, 5,6,7-trihydroxy-
Baicalein
5,6,7-Trihydroxy-2-phenyl-4H-1-benzopyran-4-one
5,6,7-Trihydroxyflavone
Noroxylin
NSC 661431
Baikalein
Identifiers:
SMILES:
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChI:
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
Key Properties
Melting Point
264.5 °C (decomp)
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=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H | CAS Common Chemistry |
| InChI Key | InChIKey=FXNFHKRTJBSTCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264.5 °C (decomp) | CAS Common Chemistry |
| Name | Baicalein | 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 | 2.576800000000001 | RDKit |
| Molar Refractivity | 72.9144 | RDKit |
