Ethyl 1-bromo-4-oxo-4H-quinolizine-3-carboxylate - ≥98% , CAS No.337909-11-2

CAS: 337909-11-2 Cat. No.: E1028017 Molecular Weight: 296.12 PubChem CID: 20634149

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C2C=CC=CN2C1=O)Br
• IUPAC Name: ethyl 1-bromo-4-oxoquinolizine-3-carboxylate
• InChIKey: VEKFQNFYBWEAFJ-UHFFFAOYSA-N
• INCHI: 1S/C12H10BrNO3/c1-2-17-12(16)8-7-9(13)10-5-3-4-6-14(10)11(8)15/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C2C=CC=CN2C1=O)Br
• PubChem CID: 20634149
• Molecular Weight: 296.12

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: Pyridinecarboxylic acids Pyridinones Aryl bromides Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolizine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridinone - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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: 296.120 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 294.984 Da
• Monoisotopic Mass: 294.984 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 500.000
• 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