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Loratadine N-Oxide

CAT: 0572-TRC-L469595-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L469595-10MGSize:10 mg
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CAS Number
165739-62-8
Synonyms
1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-1-oxido-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester; 1-Piperidinecarboxylic acid, 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-, ethyl ester, N-oxide; Sch 38554; Loratadine N-Oxide
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4ccc[n+]([O-])c24)CC1
Molecular Formula
C22 H23 Cl N2 O3
Molecular Weight
398.88
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
Additionnal Information
IUPAC name: ethyl 4-(8-chloro-1-oxido-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-1-ium-11-ylidene)piperidine-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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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