Ethyl 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8- methoxy-4-oxo-3-quinolinecarboxylate - ≥98% , CAS No.112811-71-9

CAS: 112811-71-9 Cat. No.: E156380 Molecular Weight: 323.3 EC Number: 620-302-1

GRADE & PURITY ≥98%

Synonyms

AC-297 | SCHEMBL1989474 | Ethyl 8-methoxy-1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylate | 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester | MFCD05864419 | ETHYL 1-CYCLOPROPYL-6,7-DIFLUORO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AC-297 | SCHEMBL1989474 | Ethyl 8-methoxy-1-cyclopropyl-6, 7-difluoro-1, 4-dihydro-4-oxo-3-quinolinecarboxylate | 1-Cyclopropyl-6, 7-difluoro-1, 4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester | MFCD05864419 | ETHYL 1-CYCLOPROPYL-6, 7-DIFLUORO

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196812
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196812
• Canonical Smiles: CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)OC)C3CC3
• IUPAC Name: ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
• InChIKey: XPAOPAPDCRLMTR-UHFFFAOYSA-N
• INCHI: 1S/C16H15F2NO4/c1-3-23-16(21)10-7-19(8-4-5-8)13-9(14(10)20)6-11(17)12(18)15(13)22-2/h6-8H,3-5H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)F)OC)C3CC3
• Molecular Weight: 323.3
• Reaxy-Rn: 7442085
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7442085&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 Anisoles Alkyl aryl ethers Aryl fluorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Organopnictogen compounds Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluoroquinolone - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Anisole - Alkyl aryl ether - Aryl fluoride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - 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: Heat Sensitive
• Melt Point(°C): 185 °C
• Molecular Weight: 323.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 323.097 Da
• Monoisotopic Mass: 323.097 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 534.000
• 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