Cp-461 - ≥98% , CAS No.227619-96-7

CAS: 227619-96-7 Cat. No.: C1002562 Fórmula: C₂₅H₂₂ClFN₂O Peso molecular: 420.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC\1=C(C2=C(/C1=C\C3=CC=NC=C3)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4.Cl
• IUPAC Name: N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
• InChIKey: KGXPDNOBLLACKL-BWLGBDCWSA-N
• INCHI: 1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13-
• Peso molecular: 420.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Pyridines and derivatives Benzene and substituted derivatives Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• 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: 420.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 420.14 Da
• Monoisotopic Mass: 420.14 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 643.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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