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Raloxifene N-Oxide

CAT: 0024-sc-471729Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-471729Size:10 mg
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CAS Number
195454-31-0

Chemical Information

Raloxifene N-oxide
CAS Number195454-31-0
PubChem CID15484782
IUPAC Name[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(1-oxidopiperidin-1-ium-1-yl)ethoxy]phenyl]methanone
Molecular FormulaC28H27NO5S
Molecular Weight489.6
XLogP5.5
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity699
SMILES
C1CC[N+](CC1)(CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O)[O-]
InChI
InChI=1S/C28H27NO5S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)34-17-16-29(33)14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
InChIKey
KNADIZJVEMEXLS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Raloxifene N-oxide
CAS: 195454-31-0
CID: 15484782
Formula: C28H27NO5S
MW: 489.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.6
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass489.16099414
Monoisotopic Mass489.16099414
Topological Polar Surface Area113 Ų
Heavy Atom Count35
Formal Charge0
Complexity699
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
TRC-R100050-5MGRaloxifene N-Oxide
HY-135586RRaloxifene N-Oxide (Standard)
AR-R01062-01Raloxifene EP Impurity A, N-oxide
BA9217-10Raloxifene

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