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Diflunisal-d3

CAT: 0804-HY-18342SSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18342SSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Diflunisal-d3 is the deuterium labeled Diflunisal. Diflunisal (MK-647) is a salicylate derivative with nonsteroidal anti-inflammatory and uricosuric properties, which is used alone as an analgesic and in rheumatoid arthritis patients. The mechanism of action of diflunisal is as a Cyclooxygenase (COX) Inhibitor.
CAS Number
1286107-99-0
Product Name Alternative
MK-647-d3
UNSPSC
12352005
Target
COX; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Immunology/Inflammation; Others
Field of Research
Inflammation/Immunology; Cancer
Purity
99.71
Solubility
10 mM in DMSO
Smiles
O=C(C1=C(O)C([2H])=C([2H])C(C2=CC=C(C=C2F)F)=C1[2H])O
Molecular Formula
C13H5D3F2O3
Molecular Weight
253.22
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Lin JH, et al. Dose-dependent pharmacokinetics of diflunisal in rats: dual effects of protein binding and metabolism. J Pharmacol Exp Ther. 1985 Nov;235 (2) :402-6.|[3]Winter CA, et al. Analgesic activity of diflunisal [MK-647; 5- (2,4-difluorophenyl) salicylic acid] in rats with hyperalgesia induced by Freund's adjuvant. J Pharmacol Exp Ther. 1979 Dec;211 (3) :678-85.|[4]Cappon GD, et al. Relationship between cyclooxygenase 1 and 2 selective inhibitors and fetal development when administered to rats and rabbits during the sensitive periods for heart development and midline closure. Birth Defects Res B Dev Reprod Toxicol. 2003 Feb;68 (1) :47-56.
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

Diflunisal-d3
CAS Number1286107-99-0
PubChem CID71316072
IUPAC Name2,4,5-trideuterio-3-(2,4-difluorophenyl)-6-hydroxybenzoic acid
Molecular FormulaC13H8F2O3
Molecular Weight253.21
XLogP4.4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity311
SMILES
[2H]C1=C(C(=C(C(=C1C2=C(C=C(C=C2)F)F)[2H])C(=O)O)O)[2H]
InChI
InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/i1D,4D,5D
InChIKey
HUPFGZXOMWLGNK-NHPOFCFZSA-N
Chemical Structure
2D Structure
2D structure of Diflunisal-d3
CAS: 1286107-99-0
CID: 71316072
Formula: C13H8F2O3
MW: 253.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight253.21
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass253.06298067
Monoisotopic Mass253.06298067
Topological Polar Surface Area57.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity311
Isotope Atom Count3
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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