1,2,3,4-Tetrahydroquinoxaline-5-carboxylic acid - ≥97% , CAS No.946386-72-7

CAS: 946386-72-7 Cat. No.: T971100 Molecular Weight: 178.190

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CNC2=C(C=CC=C2N1)C(=O)O
• IUPAC Name: 1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
• InChIKey: YFZMIRPFVFHLCA-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2/c12-9(13)6-2-1-3-7-8(6)11-5-4-10-7/h1-3,10-11H,4-5H2,(H,12,13)
• Molecular Weight: 178.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-carboxy-2-haloaromatic compounds
• Alternative Parents: Secondary alkylarylamines Heterocyclic fatty acids Branched fatty acids Unsaturated fatty acids Piperazines Benzenoids Vinylogous amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-carboxy-2-haloaromatic compound - Secondary aliphatic/aromatic amine - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Piperazine - 1,4-diazinane - Vinylogous amide - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-carboxy-2-haloaromatic compounds. These are aromatic compounds containing 1 carboxyl group and a C-X (X = halogen) group at adjacent positions of an aromatic ring.
• 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: 178.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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