AG00138E

13739-02-1 | 4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

AG00138E

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CAS Number	13739-02-1
Catalog Number	AG00138E(AGN-PC-0BS7QO)
Chemical Name	4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
EC Number	237-310-2
IUPAC Name	4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid
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)
InChI Key	TYNLGDBUJLVSMA-UHFFFAOYSA-N
MDL Number	MFCD00468030
Molecular Formula	C19H12O8
Molecular Weight	368.2938
NSC Number	758147
SMILES	O=C(C1=C2C(OC(C)=O)=CC=C1)C3=CC(C(O)=O)=CC(OC(C)=O)=C3C2=O
UNII	4HU6J11EL5
Synonyms	diacerein, diacerhein, diacetyl-rhein, diacetylrhein, Zondar, Diacerein, 13739-02-1, Diacetylrhein, Diacerhein, Fisiodar, Artrodar, 1,8-DIACETOXY-3-CARBOXYANTHRAQUINONE, DIACERIN, 4,5-Diacetylrhein, Diacereine [French], Diacereinum [Latin], Diacereina [Spanish], UNII-4HU6J11EL5, Diacerein [INN], SF-277, 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylic acid, C19H12O8, EINECS 237-310-2, BRN 2184909, MLS000028577, 4HU6J11EL5, 1,8-Diacetoxyanthraquinone-3-carboxylic acid, Diacerein (INN), 2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo-, MFCD00468030, 4,5-diacetyloxy-9,10-dioxo-2-anthracenecarboxylic acid, NCGC00018274-04, AK468692, SMR000058958, 4,5-Diacetoxy-9,10-dihydro-9,10-dioxo-2-anthrylcarbonsaeure, 9,10-Dihydro-4,5-diacetoxy-9,10-2-anthracenecarboxylic acid, 4,5-diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid diacetate, 4,5-Diacetoxyanthraquinone-2-carboxylic Acid, DSSTox_CID_25636, DSSTox_RID_81017, DSSTox_GSID_45636, W-108237, 4,5-diacetoxy-9,10-diketo-anthracene-2-carboxylic acid, Diacereina, Diacereine, Diacereinum, 4,5-diacetyloxy-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid, 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-anthroic acid, diacetate, 2-ANTHROIC ACID, 9,10-DIHYDRO-4,5-DIHYDROXY-9,10-DIOXO-, DIACETATE, CAS-13739-02-1, SR-01000003156, Rhein, diacetate (6CI), Gesamtmatrix, ART 50, 4,5-bis(acetyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid, Rhein, diacetate, Zondar (TN), Spectrum_001876, SpecPlus_000643, Diacerein [USAN:INN], AC1L1AQI, Spectrum2_000823, Spectrum3_000937, Spectrum4_001036, Spectrum5_001819, AC1Q62EV, SCHEMBL25784, KBioGR_001591, KBioSS_002400, 3-10-00-04790 (Beilstein Handbook Reference), cid_26248, CHEMBL41286, DivK1c_006739, SPECTRUM1502010, SPBio_000745, Diacerein, >=95% (HPLC), DTXSID4045636, BDBM32018, CHEBI:94708, KBio1_001683, KBio2_002395, KBio2_004963, KBio2_007531, KBio3_001974, M01AX21, TYNLGDBUJLVSMA-UHFFFAOYSA-N, HMS3652D06, HMS3714B20, Pharmakon1600-01502010, BCP10834, HY-N0283, WHO 5371, ZINC3812842, Tox21_110856, BBL011075, CCG-40287, CD0145, NSC758147, s4267, SF 277, STK802271, 4,5-Bis(acetyloxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic Acid, AKOS005622705, Tox21_110856_1, AN-5359, API0024493, CS-2880, DB11994, KS-5088, KW-4800, MCULE-3526700960, NSC-758147, KS-00000L24, NCGC00018274-01, NCGC00018274-02, NCGC00018274-03, NCGC00018274-05, NCGC00022114-03, AM807992, CC-26418, LS-20737, SC-45485, SBI-0052833.P002, AB0012779, TL8000865, B1726, D4061, FT-0603096, SW199355-2, D07270, K-4431, AB00053327_14, 739D021, A807252, C-21076, I06-0338, SR-01000003156-2, SR-01000003156-3, SR-01000003156-4, 4,5-diacetoxy-9,10-dioxo-anthracene-2-carboxylic acid, Diacerein, European Pharmacopoeia (EP) Reference Standard, 4,5-diacetoxy-9,10-dihydro-9,10-dioxoanthracene-2-carboxylic acid, 4,5-bis(acetoxy)-9,10-dihydro-9,10-dioxo-2-anthracenecarboxylic acid, 2-Anthracenecarboxylic acid, 4,5-bis(acetyloxy)-9,10-dihydro-9,10-dioxo- (9CI), Zondar, diacetyl-rhein, D0N1FS, Diacerein, 98% - 1G 1g, CID26248, AC-201, ACN-035615, C19-H12-O8, CS-O-01299, C025292, DAR, ART,

Complexity	683
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	368.053g/mol
Formal Charge	0
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	368.297g/mol
Monoisotopic Mass	368.053g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	124A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number