A 58365B , CAS No.87896-53-5

CAS: 87896-53-5 Cat. No.: A939102 Molecular Weight: 281.260

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CC(N2C(=C(C=C(C2=O)CCC(=O)O)O)C1)C(=O)O
• IUPAC Name: 7-(2-carboxyethyl)-9-hydroxy-6-oxo-1,2,3,4-tetrahydroquinolizine-4-carboxylic acid
• InChIKey: UJJUUOQJYAUBKD-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO6/c15-10-6-7(4-5-11(16)17)12(18)14-8(10)2-1-3-9(14)13(19)20/h6,9,15H,1-5H2,(H,16,17)(H,19,20)
• Molecular Weight: 281.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolizines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolizines
• Alternative Parents: Alpha amino acids and derivatives Pyridinones Hydroxypyridines Dicarboxylic acids and derivatives Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Quinolizine - Pyridinone - Hydroxypyridine - Pyridine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolizines. These are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.
• 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: 281.260 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 281.09 Da
• Monoisotopic Mass: 281.09 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 533.000
• 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