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(Rac) -Apremilast-d5

CAT: 0804-HY-12085S2-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12085S2-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(Rac) -Apremilast-d5 is a deuterium labeled (R) -Apremilast. (R) -Apremilast ((R) -CC-10004) is a enantiomer of Apremilast[1].
CAS Number
1258597-61-3
Product Name Alternative
(Rac) -CC-10004 D5
UNSPSC
12352005
Target
Apoptosis; Isotope-Labeled Compounds; Phosphodiesterase (PDE) ; TNF Receptor
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Metabolic Enzyme/Protease; Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Solubility
10 mM in DMSO
Smiles
CC(NC1=CC=CC(C(N2C(C3=CC=C(OC)C(OC([2H])([2H])C([2H])([2H])[2H])=C3)CS(=O)(C)=O)=O)=C1C2=O)=O
Molecular Formula
C22H19D5N2O7S
Molecular Weight
465.53
References & Citations
[1]Synthesis of Substituted β‐Functionalised Styrenes by Microwave‐Assisted Olefin
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(Rac)-Apremilast D5
CAS Number1258597-61-3
PubChem CID49847737
IUPAC NameN-[2-[1-[4-methoxy-3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
Molecular FormulaC22H24N2O7S
Molecular Weight465.5
XLogP1.8
Topological Polar Surface Area127
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity825
SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
InChI
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/i1D3,5D2
InChIKey
IMOZEMNVLZVGJZ-RPIBLTHZSA-N
Chemical Structure
2D Structure
2D structure of (Rac)-Apremilast D5
CAS: 1258597-61-3
CID: 49847737
Formula: C22H24N2O7S
MW: 465.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass465.16180601
Monoisotopic Mass465.16180601
Topological Polar Surface Area127 Ų
Heavy Atom Count32
Formal Charge0
Complexity825
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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