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5-Hydroxydiclofenac

CAT: 0804-HY-124542-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-124542-01Size:1 mg
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Description
5-Hydroxydiclofenac is a major metabolite of Diclofenac. 5-Hydroxydiclofenac is formed by the cytochrome P450 (CYP) isoforms CYP3A4, CYP2C189, CYP2C19, and CYP2C8. 5-Hydroxydiclofenac shows apoptotic effects in hepatocytes[1].
CAS Number
69002-84-2
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335, H372, H410
Target
Apoptosis; Drug Metabolite
Type
Reference compound
Related Pathways
Apoptosis; Metabolic Enzyme/Protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/5-hydroxydiclofenac.html
Purity
98.0
Smiles
O=C(CC1=CC(O)=CC=C1NC2=C(Cl)C=CC=C2Cl)O
Molecular Formula
C14H11Cl2NO3
Molecular Weight
312.15
Precautions
H302, H315, H319, H335, H372, H410
References & Citations
[1]A Mancy, et al. Diclofenac and its derivatives as tools for studying human cytochromes P450 active sites: particular efficiency and regioselectivity of P450 2Cs. Biochemistry. 1999 Oct 26;38 (43) :14264-70. |[2]M José Gómez-Lechón, et al. Diclofenac induces apoptosis in hepatocytes by alteration of mitochondrial function and generation of ROS. Biochem Pharmacol. 2003 Dec 1;66 (11) :2155-67.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-Hydroxydiclofenac

5-hydroxydiclofenac is a monocarboxylic acid that is the 5-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 Number69002-84-2
PubChem CID3052566
IUPAC Name2-[2-(2,6-dichloroanilino)-5-hydroxyphenyl]acetic acid
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.1
XLogP3.9
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity332
SMILES
C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl
InChI
InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)
InChIKey
VNQURRWYKFZKJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxydiclofenac
CAS: 69002-84-2
CID: 3052566
Formula: C14H11Cl2NO3
MW: 312.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.1
XLogP33.9
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
Complexity332
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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