Ethyl 1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate - ≥98% , CAS No.98349-25-8

CAS: 98349-25-8 Cat. No.: E404406 Molecular Weight: 293.27 EC Number: 422-380-0

GRADE & PURITY ≥98%

Synonyms

ethyl 1-cyclopropyl-1,4-dihydro-6,7-difluoro-4-oxo-quinoline-3-carboxylate | ethyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate | QYGNYHKBMNUIJN-UHFFFAOYSA-N | EC 422-380-0 | SB71654 | 1-cyclopropyl-6,7-difluoro- 1,4-dihydro-4-oxo-3-quinolineca

Storage

Argon charged,Room temperature

Specifications

Synonyms

ethyl 1-cyclopropyl-1, 4-dihydro-6, 7-difluoro-4-oxo-quinoline-3-carboxylate | ethyl 1-cyclopropyl-6, 7-difluoro-4-oxoquinoline-3-carboxylate | QYGNYHKBMNUIJN-UHFFFAOYSA-N | EC 422-380-0 | SB71654 | 1-cyclopropyl-6, 7-difluoro- 1, 4-dihydro-4-oxo-3-quinolineca

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196327
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196327
• Canonical Smiles: CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)F)C3CC3
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
• InChIKey: QYGNYHKBMNUIJN-UHFFFAOYSA-N
• INCHI: 1S/C15H13F2NO3/c1-2-21-15(20)10-7-18(8-3-4-8)13-6-12(17)11(16)5-9(13)14(10)19/h5-8H,2-4H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)F)C3CC3
• Molecular Weight: 293.27
• Reaxy-Rn: 4529116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4529116&ln=

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: Fluoroquinolones
• Alternative Parents: Haloquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Aryl fluorides Benzenoids Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluoroquinolone - Dihydroquinolone - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Pyridine - Aryl fluoride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Organofluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluoroquinolones. These are compounds containing a fluorine atom attached to a quinolone. Quinolone or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine, and bears 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

• Sensitivity: Air Sensitive
• Melt Point(°C): 230 °C
• Molecular Weight: 293.260 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 293.086 Da
• Monoisotopic Mass: 293.086 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 489.000
• 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