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Baicalin
CAS: 21967-41-9 | C21H18O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21967-41-9
Molecular Formula:
C21H18O11
Molecular Weight:
446.36400000000015 g/mol
Names and Synonyms:
Baicalin
Baicalein 7-O-glucuronide
Baicalein 7-O-β-D-glucuronide
Baicalein 7-glucuronide
5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl β-D-glucopyranosiduronic acid
Baicalin
β-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
Identifiers:
SMILES:
O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 446.36400000000015 g/mol | RDKit |
| Exact | Exact Molecular Weight | 446.0849113959999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 32 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 6 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 3 count | RDKit |
| Topological | Topological Polar Surface Area | 187.11999999999998 Ų | RDKit |
| Physical Properties | LogP | 0.14219999999999955 | RDKit |
| molecular_mass | 446.36 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Baicalin | Legacy Database | |
| cas-canonical-smile | O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O | Legacy Database | |
| cas-inchi | InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N | Legacy Database | |
| cas-melting-point | 223 °C | Legacy Database | |
| cas-name | Baicalin | Legacy Database | |
| wikipedia-name | Baicalin | Legacy Database | |
| Molar | Molar Refractivity | 106.19480000000001 | RDKit |
