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Ebastine N-Oxide

CAT: 0572-TRC-E320015-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E320015-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256285-71-8
Synonyms
Ebastine Mixture of Imp. F and G (EP); Ebastine N-Oxide (cis and trans); 1-Butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(diphenylmethoxy)-1-oxido-1-piperidinyl]-; Ebastine Impurity F + G
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC(C)(C)c1ccc(cc1)C(=O)CCC[N+]2([O-])CCC(CC2)OC(c3ccccc3)c4ccccc4
Molecular Formula
C32 H39 N O3
Molecular Weight
485.66
InChI
InChI=1S/C32H39NO3/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33(35)23-20-29(21-24-33)36-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
Additionnal Information
IUPAC name: 4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ebastine N-Oxide
CAS Number1256285-71-8
PubChem CID129318590
IUPAC Name4-(4-benzhydryloxy-1-oxidopiperidin-1-ium-1-yl)-1-(4-tert-butylphenyl)butan-1-one
Molecular FormulaC32H39NO3
Molecular Weight485.7
XLogP6.6
Topological Polar Surface Area44.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity639
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC[N+]2(CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)[O-]
InChI
InChI=1S/C32H39NO3/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33(35)23-20-29(21-24-33)36-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
InChIKey
PFOUEGNOVHBNHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ebastine N-Oxide
CAS: 1256285-71-8
CID: 129318590
Formula: C32H39NO3
MW: 485.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.7
XLogP36.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass485.29299411
Monoisotopic Mass485.29299411
Topological Polar Surface Area44.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-497372Ebastine N-Oxide
sc-497373Ebastine-d5 N-Oxide
AR-E09237-01Ebastine N-Oxide (Mixture of cis- and trans-isomers)
CS-O-48904N-Nitroso Desalkyl Ebastine
AR-E09243-01N-Nitroso Ebastine EP Impurity C
317143Ebastine

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