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Lurasidone Impurity E

CAT: 1299-RM-L181905-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-L181905-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1318074-24-6
Synonyms
(3aR,4R,7S,7aS) -2- (((1S,2R) -2- ((4- (benzo[d]isothiazol-3-yl) piperazin-1-yl) methyl) cyclohexyl) methyl) hexahydro-1H-4,7-methanoisoindole-1,3 (2H) -dione
Molecular Formula
C28H36N4O2S
Molecular Weight
492.68
Target Alternative Name
Lurasidone
Product Name Synonym
(3aR,4R,7S,7aS) -2- (((1S,2R) -2- ((4- (benzo[d]isothiazol-3-yl) piperazin-1-yl) methyl) cyclohexyl) methyl) hexahydro-1H-4,7-methanoisoindole-1,3 (2H) -dione

Chemical Information

Lurasidone Impurity E
CAS Number1318074-24-6
PubChem CID58368978
IUPAC Name(1R,2R,6S,7S)-4-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
Molecular FormulaC28H36N4O2S
Molecular Weight492.7
XLogP5.4
Topological Polar Surface Area85
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity804
SMILES
C1CC[C@@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@@H]6[C@@H]7CC[C@@H](C7)[C@@H]6C5=O
InChI
InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21+,24-,25+/m0/s1
InChIKey
PQXKDMSYBGKCJA-BXFMOABDSA-N
Chemical Structure
2D Structure
2D structure of Lurasidone Impurity E
CAS: 1318074-24-6
CID: 58368978
Formula: C28H36N4O2S
MW: 492.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.7
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass492.25589758
Monoisotopic Mass492.25589758
Topological Polar Surface Area85 Ų
Heavy Atom Count35
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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