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Loratadine n-oxide

CAT: 0804-HY-147085-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-147085-01Size:1 mg
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Description
Loratadine n-oxide is a metabolite of Loratadine. Loratadine n-oxide shows antihistamine activity[1].
CAS Number
165739-62-8
UNSPSC
12352005
Target
Histamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/loratadine-n-oxide.html
Solubility
10 mM in DMSO
Smiles
O=C(N1CC/C(CC1)=C2C3=C(CCC4=CC=C[N+]([O-])=C4\2)C=C(Cl)C=C3)OCC
Molecular Formula
C22H23ClN2O3
Molecular Weight
398.88
References & Citations
[1]Stone EA, et al. Asymmetric Catalysis upon Helically Chiral Loratadine Analogues Unveils Enantiomer-Dependent Antihistamine Activity. J Am Chem Soc. 2020 Jul 22;142 (29) :12690-12698.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Loratadine N-oxide
CAS Number165739-62-8
PubChem CID29982763
IUPAC Nameethyl 4-(13-chloro-4-oxido-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
Molecular FormulaC22H23ClN2O3
Molecular Weight398.9
XLogP4.2
Topological Polar Surface Area55
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity601
SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2[N+](=CC=C4)[O-])C=C(C=C3)Cl)CC1
InChI
InChI=1S/C22H23ClN2O3/c1-2-28-22(26)24-12-9-15(10-13-24)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-25(27)21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKey
AEYRDESTWAYZTA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Loratadine N-oxide
CAS: 165739-62-8
CID: 29982763
Formula: C22H23ClN2O3
MW: 398.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.9
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass398.1397203
Monoisotopic Mass398.1397203
Topological Polar Surface Area55 Ų
Heavy Atom Count28
Formal Charge0
Complexity601
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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