GNF-Pf-4576 , CAS No.95291-76-2

CAS: 95291-76-2 Cat. No.: G1011801 Summenformel: C₂₂H₂₂N₂O₂ Molekulargewicht: 346.400

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCCCC4
• IUPAC Name: 2-(4-methylanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
• InChIKey: SRBBCQOOXRLZOZ-UHFFFAOYSA-N
• INCHI: 1S/C22H22N2O2/c1-15-9-11-16(12-10-15)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3
• Molekulargewicht: 346.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Quinones Aryl ketones Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines Piperidines Vinylogous amides Trialkylamines Enamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Quinone - Aryl ketone - Aniline or substituted anilines - Aminotoluene - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Piperidine - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organoheterocyclic compound - Enamine - Secondary amine - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 346.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 346.168 Da
• Monoisotopic Mass: 346.168 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 583.000
• 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