1,3,4,6,7,9,9b-Heptaazaphenalene-2,5,8(1H,3H,6H)-trione - ≥98% , CAS No.1502-46-1

CAS: 1502-46-1 Cat. No.: B1056863 Molecular Weight: 221.13 PubChem CID: 291317

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1(=O)NC2=NC(=O)NC3=NC(=O)N=C(N23)N1
• IUPAC Name: 2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1,4,8-triene-3,7,11-trione
• InChIKey: PBKYCCOBOHDCIT-UHFFFAOYSA-N
• INCHI: 1S/C6H3N7O3/c14-4-7-1-8-5(15)10-3-12-6(16)11-2(9-4)13(1)3/h(H3,7,8,9,10,11,12,14,15,16)
• Isomeric SMILES: C1(=O)NC2=NC(=O)NC3=NC(=O)N=C(N23)N1
• PubChem CID: 291317
• Molecular Weight: 221.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass Triazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: Triazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinones
• Alternative Parents: Aminotriazines 1,3,5-triazines Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazinone - Amino-1,3,5-triazine - 1,3,5-triazine - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a carbon atom.
• External Descriptors: cyameluric acid

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: 221.130 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 221.03 Da
• Monoisotopic Mass: 221.03 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 530.000
• 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