5-(4-ethylpiperazin-1-yl)-8H-phthalazino[1,2-b]quinazolin-8-one , CAS No.315682-88-3

CAS: 315682-88-3 Cat. No.: E1252844 Peso molecular: 359.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCN1CCN(CC1)C2=NN3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C52
• IUPAC Name: 5-(4-ethylpiperazin-1-yl)quinazolino[2,3-a]phthalazin-8-one
• InChIKey: JIXXDSXYICGICA-UHFFFAOYSA-N
• INCHI: 1S/C21H21N5O/c1-2-24-11-13-25(14-12-24)20-16-8-4-3-7-15(16)19-22-18-10-6-5-9-17(18)21(27)26(19)23-20/h3-10H,2,11-14H2,1H3
• Peso molecular: 359.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Quinazolines Phthalazines Dialkylarylamines Aminopyridazines N-alkylpiperazines Pyrimidones Imidolactams Benzenoids Heteroaromatic compounds Lactams Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Diazanaphthalene - Phthalazine - Quinazoline - Dialkylarylamine - Aminopyridazine - Pyrimidone - N-alkylpiperazine - Imidolactam - Benzenoid - Pyridazine - Pyrimidine - Heteroaromatic compound - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
• 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: 359.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 359.175 Da
• Monoisotopic Mass: 359.175 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 651.000
• 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