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Molecule
Diacerein
CAS: 13739-02-1 · C19H12O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13739-02-1
- Molecular Formula
- C19H12O8
- Molecular Mass
- 368.30 g/mol
Identifiers
CAS Registry Number
13739-02-1
SMILES
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChI Key
TYNLGDBUJLVSMA-UHFFFAOYSA-N
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)
Names and Synonyms
- Diacerein Synonym
- 2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo- Synonym
- 2-Anthroic acid, 9,10-dihydro-4,5-dihydroxy-9,10-dioxo-, diacetate Synonym
- Rhein, diacetate Synonym
- 4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid Synonym
- 1,8-Diacetoxy-3-carboxyanthraquinone Synonym
- Diacetylrhein Synonym
- 4,5-Diacetylrhein Synonym
- Diacerhein Synonym
- Diacerein Synonym
- 4,5-Diacetoxyanthraquinone-2-carboxylic acid Synonym
- DAR Synonym
- SF 277 Synonym
- Fisiodar Synonym
- Artrodar Synonym
- 4,5-Diacetoxy-9,10-dioxoanthracene-2-carboxylic acid Synonym
- Osteocerein Synonym
- AC 201 Synonym
- Inflabion Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.30 g/mol | CAS Common Chemistry |
| 368.2970000000001 g/mol | RDKit | |
| 368.297 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 |
| 124.04 Ų | RDKit | |
| LogP | 2.0107999999999997 | RDKit |
| 2.0108 | RDKit | |
| Molar Refractivity | 89.32630000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 368.05321734399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
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MW = 368.30 g/mol. Edit any field — others recompute live.
