Desloratadine Pyridine N-oxide - ≥95% , CAS No.169253-26-3

CAS: 169253-26-3 Cat. No.: D342362 Molecular Weight: 326.82

GRADE & PURITY ≥95%

Synonyms

Desloratadine N-Oxide | Desloratadine-d1N-Oxide | Desloratadine Pyridine Noxide | Desloratadine Pyridine N-oxide | 8-Chloro-1-oxo-11-(piperidin-4-ylidene)-6,11-dihydro-5H-1lambda~5~-benzo[5,6]cyclohepta[1,2-b]pyridine | AKOS030254570 | J-010520 | 13-chlor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Desloratadine Pyridine N-oxide is a degradation product of Desloratadine and a Desloratadine impurity.

Specifications

Synonyms

Desloratadine N-Oxide | Desloratadine-d1N-Oxide | Desloratadine Pyridine Noxide | Desloratadine Pyridine N-oxide | 8-Chloro-1-oxo-11-(piperidin-4-ylidene)-6, 11-dihydro-5H-1lambda~5~-benzo[5, 6]cyclohepta[1, 2-b]pyridine | AKOS030254570 | J-010520 | 13-chlor

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=[N+]4[O-]
• IUPAC Name: 13-chloro-4-oxido-2-piperidin-4-ylidene-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• InChIKey: ZTRQZDOHUHWANO-UHFFFAOYSA-N
• INCHI: 1S/C19H19ClN2O/c20-16-5-6-17-15(12-16)4-3-14-2-1-11-22(23)19(14)18(17)13-7-9-21-10-8-13/h1-2,5-6,11-12,21H,3-4,7-10H2
• Isomeric SMILES: C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=[N+]4[O-]
• Molecular Weight: 326.82
• Reaxy-Rn: 14960450
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14960450&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Pyridinium derivatives Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): >199° C (dec.)
• Molecular Weight: 326.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 326.119 Da
• Monoisotopic Mass: 326.119 Da
• Topological Polar Surface Area: 37.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1