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Bazedoxifene N-Oxide

CAT: 0572-TRC-B129280-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B129280-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1174289-22-5
Synonyms
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1-oxido-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-; 1-[[4-[2-(Hexahydro-1-oxido-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol; Bazedoxifene N-Oxide
Hazard Statement
Suspected of damaging fertility or the unborn child
Purity
>95% (HPLC)
Smiles
Cc1c(c2ccc(O)cc2)n(Cc3ccc(OCC[N+]4([O-])CCCCCC4)cc3)c5ccc(O)cc15
Molecular Formula
C30 H34 N2 O4
Molecular Weight
486.6
InChI
InChI=1S/C30H34N2O4/c1-22-28-20-26(34)12-15-29(28)31(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)36-19-18-32(35)16-4-2-3-5-17-32/h6-15,20,33-34H,2-5,16-19,21H2,1H3
Additionnal Information
IUPAC name: 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-oxidoazepan-1-ium-1-yl)ethoxy]phenyl]methyl]indol-5-ol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Bazedoxifene N-Oxide
CAS Number1174289-22-5
PubChem CID59499290
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-oxidoazepan-1-ium-1-yl)ethoxy]phenyl]methyl]indol-5-ol
Molecular FormulaC30H34N2O4
Molecular Weight486.6
XLogP5.6
Topological Polar Surface Area72.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity668
SMILES
CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCC[N+]4(CCCCCC4)[O-])C5=CC=C(C=C5)O
InChI
InChI=1S/C30H34N2O4/c1-22-28-20-26(34)12-15-29(28)31(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)36-19-18-32(35)16-4-2-3-5-17-32/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChIKey
CFBANWAZVCOMGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bazedoxifene N-Oxide
CAS: 1174289-22-5
CID: 59499290
Formula: C30H34N2O4
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass486.25185757
Monoisotopic Mass486.25185757
Topological Polar Surface Area72.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity668
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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