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Edaravone Impurity 3 Sodium Salt

CAT: 1596-AR-E01027-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01027-01Size:10 Units
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CAS Number
1323485-71-7
Synonyms
2- (5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl) propane-2-sulfonic acid, sodium salt; Edaravone P3; Edaravone iMpurity P3; Edaravone P3 Impurity;2- (5-hydroxy-3-methyl-1-phenyl-1H_x0002_pyrazol-4-yl) propane-2-sulfonic acid;2- (3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl) propane-2-sulfonic acid;4,5-dihydro-a, a,3-triMethyl-5-oxo-1-phenyl- 1H-Pyrazole-4-Methanesulfonic acid;4,5-Dihydro-alpha, alpha,3-trimethyl-5-oxo-1-phenyl-1H-pyrazole-4-methanesulfonic acid
Molecular Formula
C13H15N2O4S
Molecular Weight
295.34 22.99
API Name
Edaravone

Chemical Information

2-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propane-2-sulfonic acid
CAS Number1323485-71-7
PubChem CID118798013
IUPAC Name2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propane-2-sulfonic acid
Molecular FormulaC13H16N2O4S
Molecular Weight296.34
XLogP0.8
Topological Polar Surface Area95.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity527
SMILES
CC1=NN(C(=O)C1C(C)(C)S(=O)(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H16N2O4S/c1-9-11(13(2,3)20(17,18)19)12(16)15(14-9)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,17,18,19)
InChIKey
ZTRMFRPCFQOIBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-Methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propane-2-sulfonic acid
CAS: 1323485-71-7
CID: 118798013
Formula: C13H16N2O4S
MW: 296.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.34
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass296.08307817
Monoisotopic Mass296.08307817
Topological Polar Surface Area95.4 Ų
Heavy Atom Count20
Formal Charge0
Complexity527
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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