Cp-461 - ≥98% , CAS No.227619-96-7

CAS: 227619-96-7 Cat. No.: C1002562 分子式: C₂₅H₂₂ClFN₂O 分子量: 420.900

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

仕様と純度

≥98%

保管条件

Room temperature

アクションタイプ

AGONIST

純度

≥98%

名前と識別子

• カノニカル・スマイル: 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-
• 分子量: 420.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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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