Loratadine N-Oxide - ≥97% , CAS No.165739-62-8

CAS: 165739-62-8 Cat. No.: L1330036 Molecular Weight: 398.88 PubChem CID: 29982763

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2[N+](=CC=C4)[O-])C=C(C=C3)Cl)CC1
• IUPAC Name: ethyl 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
• InChIKey: AEYRDESTWAYZTA-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C2[N+](=CC=C4)[O-])C=C(C=C3)Cl)CC1
• PubChem CID: 29982763
• Molecular Weight: 398.88

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: Piperidinecarboxylic acids Pyridinium derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Piperidinecarboxylic acid - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Pyridine - Pyridinium - Heteroaromatic compound - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - 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

• Molecular Weight: 398.900 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 398.14 Da
• Monoisotopic Mass: 398.14 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 601.000
• 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