3-{[(6,7-Dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetyl]amino}benzoic acid , CAS No.374566-24-2

CAS: 374566-24-2 Cat. No.: D976110 Molecular Weight: 353.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1C)NC(=O)C(N2)CC(=O)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-[[2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetyl]amino]benzoic acid
• InChIKey: WEVACZPYYADBPH-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O4/c1-10-6-14-15(7-11(10)2)22-18(24)16(21-14)9-17(23)20-13-5-3-4-12(8-13)19(25)26/h3-8,16,21H,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)
• Molecular Weight: 353.400

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: Alpha amino acid amides Anilides Benzoic acids N-arylamides Benzoyl derivatives Secondary alkylarylamines Secondary carboxylic acid amides Amino acids Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzoic acid - Anilide - N-arylamide - Benzoyl - Secondary aliphatic/aromatic amine - Lactam - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Monocarboxylic acid or derivatives - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 353.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 353.138 Da
• Monoisotopic Mass: 353.138 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1