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4'-Hydroxy diclofenac-13C6

CAT: 0804-HY-15550S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-15550S1Size:1 mg
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Description
4'-Hydroxy diclofenac-13C6 is the 13C labeled 4'-Hydroxy diclofenac[1]. 4'-Hydroxy diclofenac is an orally active metabolite of Diclofenac by cytochrome P450 2C9 (CYP2C9). 4'-Hydroxy diclofenac has anti-inflammatory and analgesic properties[2][3].
CAS Number
1189656-64-1
UNSPSC
12352005
Hazard Statement
H225-H301+H311+H331-H370
Target
Drug Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/4-hydroxy-diclofenac-13c6.html
Purity
0.993
Solubility
10 mM in DMSO
Smiles
ClC(C=C(C=C1Cl)O)=C1N[13C]2=[13C]([13CH]=[13CH][13CH]=[13CH]2)CC(O)=O
Molecular Formula
C8 13C6H11Cl2NO3
Molecular Weight
318.10
Precautions
P210-P233-P240-P241-P242-P243-P260-P261-P264-P270-P271-P280-P302+P352-P303+P361+P353-P304+P340-P308+P311-P330-P361+P364-P370+P378-P403+P233-P403+P235-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]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.|[3]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 Mar43 (3) :309-16.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

4'-Hydroxy Diclofenac-13C6
CAS Number1189656-64-1
PubChem CID46781729
IUPAC Name2-[6-(2,6-dichloro-4-hydroxyanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]acetic acid
Molecular FormulaC14H11Cl2NO3
Molecular Weight318.10
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=C(C=C(C(=C1Cl)N[13C]2=[13CH][13CH]=[13CH][13CH]=[13C]2CC(=O)O)Cl)O
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)/i1+1,2+1,3+1,4+1,8+1,12+1
InChIKey
KGVXVPRLBMWZLG-OLWCKNASSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxy Diclofenac-13C6
CAS: 1189656-64-1
CID: 46781729
Formula: C14H11Cl2NO3
MW: 318.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.10
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass317.0317276
Monoisotopic Mass317.0317276
Topological Polar Surface Area69.6 Ų
Heavy Atom Count20
Formal Charge0
Complexity330
Isotope Atom Count6
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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