12H-Isoindolo[2，1-a]perimidin-12-one - ≥97% , CAS No.6925-69-5

CAS: 6925-69-5 Cat. No.: H694765 EC Number: 230-049-5 PubChem CID: 81344

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C3=NC4=CC=CC5=C4C(=CC=C5)N3C2=O
• IUPAC Name: 2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaen-3-one
• InChIKey: XFYQEBBUVNLYBR-UHFFFAOYSA-N
• INCHI: 1S/C18H10N2O/c21-18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(16(11)14)20(17)18/h1-10H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=NC4=CC=CC5=C4C(=CC=C5)N3C2=O
• Alternate CAS: 61969-47-9,6925-69-5,61725-13-1
• PubChem CID: 81344
• MeSH Entry Terms: C.I. Solvent Orange 60

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Perimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Perimidines
• Alternative Parents: Naphthalenes Isoindolones Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Perimidine - Isoindolone - Naphthalene - Isoindole or derivatives - Benzenoid - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as perimidines. These are organic compounds containing a benzene ring fused to a quinazoline ring system. They are analogues of phenalenes where two carbon atoms in exactly one ring are replaced by nitrogen atoms to form a pyrimidine.
• 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: 270.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 270.079 Da
• Monoisotopic Mass: 270.079 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 499.000
• 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