4-Chloroloratadine - ≥95% , CAS No.165739-83-3

CAS: 165739-83-3 Cat. No.: C1039674 Número EC: 641-969-5 PubChem CID: 22621927

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)N1CCC(=C2C3=C(CCC4=C(C=CN=C42)Cl)C=C(C=C3)Cl)CC1
• IUPAC Name: ethyl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
• InChIKey: LOTMYBFPXGPIDD-UHFFFAOYSA-N
• INCHI: 1S/C22H22Cl2N2O2/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-6-4-16(23)13-15(17)3-5-18-19(24)7-10-25-21(18)20/h4,6-7,10,13H,2-3,5,8-9,11-12H2,1H3
• Isómeros SMILES: CCOC(=O)N1CCC(=C2C3=C(CCC4=C(C=CN=C42)Cl)C=C(C=C3)Cl)CC1
• CAS alternativo: 165739-83-3
• PubChem CID: 22621927

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Piperidinecarboxylic acids Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - Piperidinecarboxylic acid - Aryl chloride - Aryl halide - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 417.300 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 416.106 Da
• Monoisotopic Mass: 416.106 Da
• Topological Polar Surface Area: 42.400 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