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4'-Hydroxy diclofenac (Standard)

CAT: 0804-HY-15550RSize: 1 EachDry Ice: NoHazardous: No
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Description
4'-Hydroxy diclofenac (Standard) is the analytical standard of 4'-Hydroxy diclofenac. This product is intended for research and analytical applications. 4'-Hydroxy diclofenac is an orally active metabolite of Diclofenac by cytochrome P450 2C9 (CYP2C9). 4'-Hydroxy diclofenac has anti-inflammatory and analgesic properties[1][2].
CAS Number
64118-84-9
UNSPSC
12352005
Target
Drug Metabolite; Reference Standards
Type
Reference Standards
Related Pathways
Metabolic Enzyme/Protease; Others
Field of Research
Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/4-hydroxy-diclofenac-standard.html
Smiles
O=C(O)CC1=CC=CC=C1NC2=C(Cl)C=C(O)C=C2Cl
Molecular Formula
C14H11Cl2NO3
Molecular Weight
312.15
References & Citations
[1]J Shimamoto, et al. Lack of Differences in Diclofenac (A Substrate for CYP2C9) Pharmacokinetics in Healthy Volunteers With Respect to the Single CYP2C9*3 Allele. Eur J Clin Pharmacol. 2000 Apr;56 (1) :65-8.|[2]Hidetaka Kamimura, et al. Formation of the Accumulative Human Metabolite and Human-Specific Glutathione Conjugate of Diclofenac in TK-NOG Chimeric Mice With Humanized Livers. Drug Metab Dispos. 2015 Mar;43 (3) :309-16.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

4'-Hydroxydiclofenac

4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It is functionally related to a diclofenac.

CAS Number64118-84-9
PubChem CID116545
IUPAC Name2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.1
XLogP3.7
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity330
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl
InChI
InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
InChIKey
KGVXVPRLBMWZLG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxydiclofenac
CAS: 64118-84-9
CID: 116545
Formula: C14H11Cl2NO3
MW: 312.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.1
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass311.0115986
Monoisotopic Mass311.0115986
Topological Polar Surface Area69.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity330
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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