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Ebastine-d5

CAT: 1596-AR-E09245-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E09245-01Size:10 Units
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CAS Number
1216953-13-7
Synonyms
1- (4- (tert-butyl) phenyl) -4- (4- (phenyl (phenyl-d5) methoxy) piperidin-1-yl) butan-1-one
Molecular Formula
C32H34D5NO2
Molecular Weight
474.70
API Name
Ebastine

Chemical Information

Ebastine-d5
CAS Number1216953-13-7
PubChem CID45039122
IUPAC Name1-(4-tert-butylphenyl)-4-[4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]piperidin-1-yl]butan-1-one
Molecular FormulaC32H39NO2
Molecular Weight474.7
XLogP7.2
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity594
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)OC3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)C(C)(C)C)[2H])[2H]
InChI
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(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/i4D,6D,7D,11D,12D
InChIKey
MJJALKDDGIKVBE-UAVBZTRNSA-N
Chemical Structure
2D Structure
2D structure of Ebastine-d5
CAS: 1216953-13-7
CID: 45039122
Formula: C32H39NO2
MW: 474.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.7
XLogP37.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass474.329463217
Monoisotopic Mass474.329463217
Topological Polar Surface Area29.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity594
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
CS-O-10173Ebastine-d5
PXB42436-01Desalkyl ebastine-d5
sc-280797Hydroxy Ebastine-d5
HY-143955S-01Ebastine-d5 (fumarate)
467023-01Tert-Amyl Ebastine-d5
sc-497373Ebastine-d5 N-Oxide
317143Ebastine

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