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Diacerein

CAT: 0572-TRC-D303000-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D303000-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13739-02-1
Synonyms
4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid; 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid diacetate; Rhein diacetate; 1,8-Diacetoxy-3-carboxyanthraquinone; 4,5-Diacetoxy-9,10-dioxoanthracene-2-carboxylic acid; 4,5-Diacetoxyanthraquinone-2-carboxylic acid; 4,5-Diacetylrhein; Artrodar; DAR; Diacerein; Diacerhein; Diacetylrhein; Fisiodar; Osteocerein; SF 277
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O
Molecular Formula
C19 H12 O8
Molecular Weight
368.29
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)
Additionnal Information
IUPAC name: 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Diacerein

4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid is an anthraquinone.

CAS Number13739-02-1
PubChem CID26248
IUPAC Name4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
Molecular FormulaC19H12O8
Molecular Weight368.3
XLogP1.9
Topological Polar Surface Area124
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity683
SMILES
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)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)
InChIKey
TYNLGDBUJLVSMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Diacerein
CAS: 13739-02-1
CID: 26248
Formula: C19H12O8
MW: 368.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.3
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass368.05321734
Monoisotopic Mass368.05321734
Topological Polar Surface Area124 Ų
Heavy Atom Count27
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-D304600-100G1,3-Diacetin (Technical grade, ~50%)
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TRC-D304600-25G1,3-Diacetin (Technical grade, ~50%)

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