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Apremilast Dimer

CAT: 1596-AR-A04903-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A04903-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1802246-60-1
Synonyms
(S) -N- (2'- (1- (3-Ethoxy-4-methoxyphenyl) -2- (methylsulfonyl) ethyl) -1,1',3,3'-tetraoxo-[2,4'-biisoindolin]-4-yl) acetamide
Molecular Formula
C30H27N3O9S
Molecular Weight
605.62
API Name
Apremilast

Chemical Information

(S)-N-(2'-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,1',3,3'-tetraoxo-[2,4'-biisoindolin]-4-yl)acetamide
CAS Number1802246-60-1
PubChem CID124222227
IUPAC NameN-[2-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-1,3-dioxoisoindol-4-yl]acetamide
Molecular FormulaC30H27N3O9S
Molecular Weight605.6
XLogP2.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity1250
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N4C(=O)C5=C(C4=O)C(=CC=C5)NC(=O)C)OC
InChI
InChI=1S/C30H27N3O9S/c1-5-42-24-14-17(12-13-23(24)41-3)22(15-43(4,39)40)33-28(36)19-9-7-11-21(26(19)30(33)38)32-27(35)18-8-6-10-20(31-16(2)34)25(18)29(32)37/h6-14,22H,5,15H2,1-4H3,(H,31,34)/t22-/m1/s1
InChIKey
GSDOYIBNGOOEBA-JOCHJYFZSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-(2'-(1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl)-1,1',3,3'-tetraoxo-[2,4'-biisoindolin]-4-yl)acetamide
CAS: 1802246-60-1
CID: 124222227
Formula: C30H27N3O9S
MW: 605.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight605.6
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass605.14680062
Monoisotopic Mass605.14680062
Topological Polar Surface Area165 Ų
Heavy Atom Count43
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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