Ethyl 7-Chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate - ≥98% , CAS No.100491-29-0

CAS: 100491-29-0 Cat. No.: E404405 Molecular Weight: 382.72 EC Number: 422-360-1

GRADE & PURITY ≥98%

Synonyms

ETHYL 7-CHLORO-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-4-OXO-1,4-DIHYDRO[1,8]NAPHTHYRIDINE-3-CARBOXYLATE | AMY15545 | 7-Chloro-1-(2,4-difluoro-phenyl)-6-fluoro-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl es | JLSXYCZRMYCIMY-UHFFFAOYSA-N | 7-Chlor

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

ETHYL 7-CHLORO-1-(2, 4-DIFLUOROPHENYL)-6-FLUORO-4-OXO-1, 4-DIHYDRO[1, 8]NAPHTHYRIDINE-3-CARBOXYLATE | AMY15545 | 7-Chloro-1-(2, 4-difluoro-phenyl)-6-fluoro-4-oxo-1, 4-dihydro-[1, 8]naphthyridine-3-carboxylic acid ethyl es | JLSXYCZRMYCIMY-UHFFFAOYSA-N | 7-Chlor

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760447
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760447
• Canonical Smiles: CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F
• IUPAC Name: ethyl 7-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• InChIKey: JLSXYCZRMYCIMY-UHFFFAOYSA-N
• INCHI: 1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN(C2=NC(=C(C=C2C1=O)F)Cl)C3=C(C=C(C=C3)F)F
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 382.72
• Reaxy-Rn: 4766094
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4766094&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Fluoroquinolones Pyridinecarboxylic acids Polyhalopyridines 2-halopyridines Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Fluoroquinolone - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Polyhalopyridine - Fluorobenzene - Halobenzene - 2-halopyridine - Benzenoid - Pyridine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid 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

• Melt Point(°C): 215 °C
• Molecular Weight: 382.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 382.033 Da
• Monoisotopic Mass: 382.033 Da
• Topological Polar Surface Area: 59.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 606.000
• 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