Bas 05194301 , CAS No.459180-96-2

CAS: 459180-96-2 Cat. No.: B1059151 Molecular Weight: 246.23 PubChem CID: 135460615

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NN=C(NC1=O)NC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid
• InChIKey: GNPSXYPWOCQOSZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)
• Isomeric SMILES: CC1=NN=C(NC1=O)NC2=CC=C(C=C2)C(=O)O
• PubChem CID: 135460615
• Molecular Weight: 246.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Aniline and substituted anilines Aminotriazines 1,2,4-triazines Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Aniline or substituted anilines - Aminotriazine - Triazine - 1,2,4-triazine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 246.220 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 246.075 Da
• Monoisotopic Mass: 246.075 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 422.000
• 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