Diacerein

C19H12O8CAS 13739-02-1368.30 g/mol

Open in Covalent MOL file
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Carboxylic acidEsterKetone

Properties

Molecular formula
C19H12O8
Molar mass
368.30 g/mol
Exact mass
368.0532 Da
Melting point
217.5 °C
logP
2.01Crippen estimate
Polar surface area
124.0 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13739-02-1
SMILES
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey
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)

Weigh it out

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Names and synonyms

17 names · show all
  • 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
  • 4,5-Diacetoxyanthraquinone-2-carboxylic acid
  • DAR
  • SF 277
  • Fisiodar
  • Artrodar
  • 4,5-Diacetoxy-9,10-dioxoanthracene-2-carboxylic acid
  • Osteocerein
  • AC 201
  • Inflabion

Work with Diacerein

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aspirin50-78-254 % similar Rhein (molecule)478-43-354 % similar 3-Acetoxy-O-toluic acid168899-58-953 % similar Acetylsalicylsalicylic acid530-75-649 % similar 3-(Acetyloxy)benzoic acid6304-89-849 % similar 3,5-Diacetoxybenzoic acid35354-29-147 % similar 2-Anthraquinonecarboxylic acid117-78-244 % similar p-Acetoxybenzoic acid2345-34-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook