2-Quinolin-8-yl-2,3-dihydrophthalazine-1,4-dione - ≥95% , CAS No.312591-59-6

CAS: 312591-59-6 Cat. No.: Q1027095 PubChem CID: 3243226

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)NN(C2=O)C3=CC=CC4=C3N=CC=C4
• IUPAC Name: 3-quinolin-8-yl-2H-phthalazine-1,4-dione
• InChIKey: MYXBMYBGVJKMLV-UHFFFAOYSA-N
• INCHI: 1S/C17H11N3O2/c21-16-12-7-1-2-8-13(12)17(22)20(19-16)14-9-3-5-11-6-4-10-18-15(11)14/h1-10H,(H,19,21)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)NN(C2=O)C3=CC=CC4=C3N=CC=C4
• PubChem CID: 3243226

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Quinolines and derivatives Pyridazinones Pyridines and derivatives Benzenoids Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Quinoline - Pyridazinone - Benzenoid - Pyridine - Pyridazine - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

Chemical and Physical Properties

• Molecular Weight: 289.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 289.085 Da
• Monoisotopic Mass: 289.085 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 467.000
• 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