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Apremilast Impurity 55

CAT: 1596-AR-A06877-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06877-02Size:25 Units
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CAS Number
2417213-71-7
Molecular Formula
C22H32N2O6S
Molecular Weight
452.57
API Name
Apremilast

Chemical Information

Apremilast Impurity 82
CAS Number2417213-71-7
PubChem CID176473365
IUPAC Name2-[2-amino-2-(3-ethoxy-4-methoxyphenyl)ethyl]sulfonyl-1-(3-ethoxy-4-methoxyphenyl)ethanamine
Molecular FormulaC22H32N2O6S
Molecular Weight452.6
XLogP1.4
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count31
Formal Charge0
Complexity568
SMILES
CCOC1=C(C=CC(=C1)C(CS(=O)(=O)CC(C2=CC(=C(C=C2)OC)OCC)N)N)OC
InChI
InChI=1S/C22H32N2O6S/c1-5-29-21-11-15(7-9-19(21)27-3)17(23)13-31(25,26)14-18(24)16-8-10-20(28-4)22(12-16)30-6-2/h7-12,17-18H,5-6,13-14,23-24H2,1-4H3
InChIKey
HQRRVZFMRHQPAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apremilast Impurity 82
CAS: 2417213-71-7
CID: 176473365
Formula: C22H32N2O6S
MW: 452.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.6
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass452.19810792
Monoisotopic Mass452.19810792
Topological Polar Surface Area131 Ų
Heavy Atom Count31
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
RM-A162981-01Apremilast Impurity A (R-Apremilast)
RM-A163004-01Apremilast Impurity 82; Rac-Apremilast
RM-A162983-01Apremilast Impurity C (Apremilast Dimer)
RM-A162982-01Apremilast Impurity B (Deacetyl Apremilast)
HY-Z0531-01Apremilast impurity 2
HY-I0743-01Apremilast impurity 1
RM-A163008-01Apremilast Impurity 86
RM-A163044-01Apremilast Impurity 122
RM-A163043-01Apremilast Impurity 121
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