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Diacerein
CAS: 13739-02-1 | C19H12O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13739-02-1
Molecular Formula:
C19H12O8
Molecular Mass:
368.30 g/mol
Names and Synonyms:
Diacerein
2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-
2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-, diacetate
Rhein, diacetate
4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid
1,8-Diacetoxy-3-carboxyanthraquinone
Diacetylrhein
4,5-Diacetylrhein
Diacerhein
Diacerein
4,5-Diacetoxyanthraquinone-2-carboxylic acid
DAR
SF 277
Fisiodar
Artrodar
4,5-Diacetoxy-9,10-dioxoanthracene-2-carboxylic acid
Osteocerein
AC 201
Inflabion
Identifiers:
SMILES:
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChI:
InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)
Key Properties
Melting Point
217.5 °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 | 368.30 g/mol | CAS Common Chemistry |
| 368.2970000000001 g/mol | RDKit | |
| 368.05321734399996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC(=O)C)=C2C(=O)C=3C(OC(=O)C)=CC=CC3C(=O)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=TYNLGDBUJLVSMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217.5 °C | CAS Common Chemistry |
| Name | Diacerein | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.04000000000002 Ų | RDKit |
| LogP | 2.0107999999999997 | RDKit |
| Molar Refractivity | 89.32630000000005 | RDKit |
