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Celecoxib-d4

CAT: 0572-TRC-C251002-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C251002-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
544686-20-6
Synonyms
4-[5-(4-Methylphenyl)-3-trifluoromethyl)-1H-pyrazol-yl]benzenesulfonamide-d4; Celebra-d4; Celecox-d4; Celocoxib-d4; SC 58635-d4; YM 177-d4; Celebrex-d4
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C=C1)=CC=C1C2=CC(C(F)(F)F)=NN2C3=C([2H])C([2H])=C(S(N)(=O)=O)C([2H])=C3[2H]
Molecular Formula
C17H10D4F3N3O2S
Molecular Weight
385.4
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Celecoxib-d4
CAS Number544686-20-6
PubChem CID46780205
IUPAC Name2,3,5,6-tetradeuterio-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular FormulaC17H14F3N3O2S
Molecular Weight385.4
XLogP3.4
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity577
SMILES
[2H]C1=C(C(=C(C(=C1N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)C)[2H])[2H])S(=O)(=O)N)[2H]
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)/i6D,7D,8D,9D
InChIKey
RZEKVGVHFLEQIL-YKVCKAMESA-N
Chemical Structure
2D Structure
2D structure of Celecoxib-d4
CAS: 544686-20-6
CID: 46780205
Formula: C17H14F3N3O2S
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass385.10098934
Monoisotopic Mass385.10098934
Topological Polar Surface Area86.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity577
Isotope Atom Count4
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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