11-Fluoro desloratadine - ≥97% , CAS No.298220-99-2

CAS: 298220-99-2 Cat. No.: F357906 Molecular Weight: 330.83

GRADE & PURITY ≥97%

Synonyms

8-Chloro-11-fluoro-6,11-dihydro-11-(4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; (11RS)-8-chloro-11-fluoro-11-(piperidin-4-yl)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; Desloratadine Imp. A (EP); Desloratadine Impurity A | 8-Chloro-11

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

application：

11-Fluoro Desloratadine (Desloratadine EP Impurity A) is a fluorine substituted benzocycloheptapyridine derivative with antihistaminic activity.

Specifications

Synonyms

8-Chloro-11-fluoro-6, 11-dihydro-11-(4-piperidinyl)-5H-benzo[5, 6]cyclohepta[1, 2-b]pyridine; (11RS)-8-chloro-11-fluoro-11-(piperidin-4-yl)-6, 11-dihydro-5H-benzo[5, 6]cyclohepta[1, 2-b]pyridine; Desloratadine Imp. A (EP); Desloratadine Impurity A | 8-Chloro-11

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504764906
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764906
• Canonical Smiles: C1CNCCC1C2(C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)F
• IUPAC Name: 13-chloro-2-fluoro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• InChIKey: UTRNCHWURQHTSN-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClFN2/c20-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)19(17,21)15-7-10-22-11-8-15/h1-2,5-6,9,12,15,22H,3-4,7-8,10-11H2
• Isomeric SMILES: C1CNCCC1C2(C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)F
• Molecular Weight: 330.83
• Reaxy-Rn: 24297996
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24297996&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: Aralkylamines Pyridines and derivatives Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - 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

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): >192° C (dec.)
• Molecular Weight: 330.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 330.13 Da
• Monoisotopic Mass: 330.13 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1