N-Boc-7-fluoro-3，4-dihydroquinoline-4(2H)-one - ≥95% , CAS No.1211594-21-6

CAS: 1211594-21-6 Cat. No.: N692726 Molecular Weight: 265.28 PubChem CID: 57366381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCC(=O)C2=C1C=C(C=C2)F
• IUPAC Name: tert-butyl 7-fluoro-4-oxo-2,3-dihydroquinoline-1-carboxylate
• InChIKey: YYGPYBIGAQSMOJ-UHFFFAOYSA-N
• INCHI: 1S/C14H16FNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCC(=O)C2=C1C=C(C=C2)F
• PubChem CID: 57366381
• Molecular Weight: 265.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Aryl alkyl ketones Benzenoids Aryl fluorides Vinylogous amides Carbamate esters Tertiary amines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Tetrahydroquinoline - Aryl ketone - Aryl alkyl ketone - Aryl fluoride - Aryl halide - Benzenoid - Vinylogous amide - Carbamic acid ester - Tertiary amine - Ketone - Azacycle - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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: 265.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 265.111 Da
• Monoisotopic Mass: 265.111 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 377.000
• 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