Rac-Apremilast Impurity 19

CAT: 1596-AR-A06908-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A06908-01Size:10 Units

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CAS Number

253168-82-0

Synonyms

2- (1- (3-ethoxy-4-methoxyphenyl) -2- (methylsulfonyl) ethyl) -4-nitroisoindoline-1,3-dione

Molecular Formula

C20H20N2O8S

Molecular Weight

448.45

API Name

Apremilast

Chemical Information

1H-Isoindole-1,3(2H)-dione, 2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-4-nitro-

CAS Number	253168-82-0
PubChem CID	9911514
IUPAC Name	2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-nitroisoindole-1,3-dione
Molecular Formula	C20H20N2O8S
Molecular Weight	448.4
XLogP	1.9
Topological Polar Surface Area	144
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	31
Formal Charge	0
Complexity	805

SMILES

CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])OC

InChI

InChI=1S/C20H20N2O8S/c1-4-30-17-10-12(8-9-16(17)29-2)15(11-31(3,27)28)21-19(23)13-6-5-7-14(22(25)26)18(13)20(21)24/h5-10,15H,4,11H2,1-3H3

InChIKey

MQKGPVSCBKQSDG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 253168-82-0

CID: 9911514

Formula: C20H20N2O8S

MW: 448.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	448.4
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	448.09403677
Monoisotopic Mass	448.09403677
Topological Polar Surface Area	144 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	805
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-A163004-01	Apremilast Impurity 82; Rac-Apremilast
RM-A162981-01	Apremilast Impurity A (R-Apremilast)
RM-A162983-01	Apremilast Impurity C (Apremilast Dimer)
RM-A162982-01	Apremilast Impurity B (Deacetyl Apremilast)
HY-Z0531-01	Apremilast impurity 2
HY-I0743-01	Apremilast impurity 1
RM-A163008-01	Apremilast Impurity 86
RM-A163044-01	Apremilast Impurity 122
RM-A163043-01	Apremilast Impurity 121
RM-A163039-01	Apremilast Impurity 117