ethyl 1-(6-bromo-2-oxo-2H-chromene-3-carbonyl)piperidine-4-carboxylate , CAS No.695218-50-9

CAS: 695218-50-9 Cat. No.: E945795 Molecular Weight: 408.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O
• IUPAC Name: ethyl 1-(6-bromo-2-oxochromene-3-carbonyl)piperidine-4-carboxylate
• InChIKey: GITQNPFLXSOQIP-UHFFFAOYSA-N
• INCHI: 1S/C18H18BrNO5/c1-2-24-17(22)11-5-7-20(8-6-11)16(21)14-10-12-9-13(19)3-4-15(12)25-18(14)23/h3-4,9-11H,2,5-8H2,1H3
• Molecular Weight: 408.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Piperidinecarboxylic acids N-acylpiperidines Pyranones and derivatives Aryl bromides Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - N-acyl-piperidine - Piperidinecarboxylic acid - Pyranone - Aryl halide - Benzenoid - Pyran - Piperidine - Aryl bromide - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 408.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 407.037 Da
• Monoisotopic Mass: 407.037 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 582.000
• 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