AG003ORW

6003-94-7 | Chelidonic Acid Monohydrate

AG003ORW

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CAS Number	6003-94-7
Catalog Number	AG003ORW(AGN-PC-093IKQ)
Chemical Name	Chelidonic Acid Monohydrate
IUPAC Name	4-oxopyran-2,6-dicarboxylic acid;hydrate
InChI	InChI=1S/C7H4O6.H2O/c8-3-1-4(6(9)10)13-5(2-3)7(11)12;/h1-2H,(H,9,10)(H,11,12);1H2
InChI Key	KJZJAKSEIQOKAK-UHFFFAOYSA-N
MDL Number	MFCD00149433
Molecular Formula	C7H6O7
Molecular Weight	202.1183
SMILES	O=C(C1=CC(C=C(C(O)=O)O1)=O)O.[H]O[H]
Synonyms	Chelidonic acid monohydrate, 6003-94-7, 4-Oxo-4H-pyran-2,6-dicarboxylic acid hydrate, 4-Oxo-4H-pyran-2,6-dicarboxylic acid monohydrate, Chelidonic acid monohydrate, 96%, MFCD00149433, compound XI* hydrate, Chelidonic acid 1-hydrate, C7H4O6.H2O, SCHEMBL3328070, CTK2F5695, KJZJAKSEIQOKAK-UHFFFAOYSA-N, BCP20134, ZX-AT007582, 7827AF, AKOS025311061, OR46508, 2,6-Dicarboxy-4-oxo-4H-pyran monohydrate, FT-0623585, 4H-Pyran-2,6-dicarboxylicacid, 4-oxo-, hydrate (1:1), Chelidonic acid, Chelidonicacidmonohydrate, Chelidonic AcidMonohydrate, 4-OXO-4H-PYRAN-2,6-DICARBOXYLIC ACID, 4H-Pyran-2,6-dicarboxylic acid, 4-oxo-, monohydrate,

Complexity	316
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	202.011g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	202.118g/mol
Monoisotopic Mass	202.011g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	102A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number