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Diclofenac Sodium Impurity 49

CAT: 1299-RM-D030449-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D030449-01Size:10 mg
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CAS Number
106610-60-0
Synonyms
2- (2- ((2,6-dichloro-3-hydroxy-4-methoxyphenyl) amino) phenyl) acetic acid
Molecular Formula
C15H13Cl2NO4
Molecular Weight
342.17
Target Alternative Name
Diclofenac
Product Name Synonym
2- (2- ((2,6-dichloro-3-hydroxy-4-methoxyphenyl) amino) phenyl) acetic acid

Chemical Information

3'-Hydroxy-4'-methoxydiclofenac

3'-hydroxy-4'-methoxydiclofenac is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols, an aromatic ether and a secondary amino compound. It is functionally related to a diclofenac.

CAS Number106610-60-0
PubChem CID129615
IUPAC Name2-[2-(2,6-dichloro-3-hydroxy-4-methoxyanilino)phenyl]acetic acid
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.2
XLogP4.1
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity385
SMILES
COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl
InChI
InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)
InChIKey
YALZBLAHGKGDMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3'-Hydroxy-4'-methoxydiclofenac
CAS: 106610-60-0
CID: 129615
Formula: C15H13Cl2NO4
MW: 342.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.2
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass341.0221633
Monoisotopic Mass341.0221633
Topological Polar Surface Area78.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity385
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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