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4'-Hydroxy Diclofenac-d4 (Major)

CAT: 0931-TMID-0220-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMID-0220-01Size:1 mg
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CAS Number
1382084-40-3
Bioactivity
4'-Hydroxy Diclofenac-d4 (Major) is a deuterated compound of 4'-Hydroxy Diclofenac. 4'-Hydroxy Diclofenac has a CAS number of 64118-84-9. 4'-Hydroxydiclofenac is a diclofenac metabolite.
Smiles
N(C1=C(CC(N(C)C)=O)C(=C(C(=C1[2H])[2H])[2H])[2H])C2=C(Cl)C=C(O)C=C2Cl
Molecular Formula
C16H12D4Cl2N2O2
Molecular Weight
343.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N,N-Dimethyl-2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetamide
CAS Number1382084-40-3
PubChem CID121596084
IUPAC NameN,N-dimethyl-2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetamide
Molecular FormulaC16H16Cl2N2O2
Molecular Weight343.2
XLogP3.6
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity369
SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)N(C)C)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]
InChI
InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)7-10-5-3-4-6-14(10)19-16-12(17)8-11(21)9-13(16)18/h3-6,8-9,19,21H,7H2,1-2H3/i3D,4D,5D,6D
InChIKey
PHEVCOKHWYKTOS-LNFUJOGGSA-N
Chemical Structure
2D Structure
2D structure of N,N-Dimethyl-2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetamide
CAS: 1382084-40-3
CID: 121596084
Formula: C16H16Cl2N2O2
MW: 343.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.2
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass342.0839901
Monoisotopic Mass342.0839901
Topological Polar Surface Area52.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity369
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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