7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic Acid - ≥98%(HPLC)(T) , CAS No.100361-18-0

CAS: 100361-18-0 Cat. No.: C153653 Molecular Weight: 282.66 EC Number: 600-082-3

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1,4-dihydro-1,8-napthyridine-3-carboxylic acid | 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylicacid | 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro -4-oxo-[1,8]naphthyridine-3-carboxyli

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Cyclopropyl-6-fluoro-7-chloro-4-oxo-1, 4-dihydro-1, 8-napthyridine-3-carboxylic acid | 7-chloro-1-cyclopropyl-6-fluoro-1, 4-dihydro-4-oxo-1, 8-naphthyridine-3-carboxylicacid | 7-chloro-1-cyclopropyl-6-fluoro-1, 4-dihydro -4-oxo-[1, 8]naphthyridine-3-carboxyli

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504765941
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765941
• Canonical Smiles: C1CC1N2C=C(C(=O)C3=CC(=C(N=C32)Cl)F)C(=O)O
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• InChIKey: OXNZWNNMJBOZQO-UHFFFAOYSA-N
• INCHI: 1S/C12H8ClFN2O3/c13-10-8(14)3-6-9(17)7(12(18)19)4-16(5-1-2-5)11(6)15-10/h3-5H,1-2H2,(H,18,19)
• Isomeric SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(N=C32)Cl)F)C(=O)O
• Molecular Weight: 282.66
• Reaxy-Rn: 4264924
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4264924&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 Aryl chlorides Aryl fluorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Fluoroquinolone - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - 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): 224 °C
• Molecular Weight: 282.650 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 282.021 Da
• Monoisotopic Mass: 282.021 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 466.000
• 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