7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid - ≥98%(HPLC) , CAS No.86393-33-1

CAS: 86393-33-1 Cat. No.: C134459 Molecular Weight: 281.67 EC Number: 617-846-7

GRADE & PURITY ≥98%(HPLC)

Synonyms

AM20061800 | BCP14691 | FLUOROQUINOLONIC ACID [USP IMPURITY] | MFCD00792458 | 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-3-CARBOXY-1,4-DIHYDRO-4-OXOQUINOLINE | SR-01000944810-1 | CIPROFLOXACIN IMPURITY A [EP IMPURITY] | Fluoroquinolonic acid, Pharmaceutical Secondar

Storage

Room temperature

Shipped In

Normal

Overview

It also known as fluoroquinolonic acid, can be prepared from ethyl 2,4-dichloro-5-fluorobenzoylacetate. It is formed as an intermediate during the synthesis of ciprofloxacin hydrochloride, a fluorinated quinolone antibacterial drug.
It is a metabolite of Ciprofloxacin, a fluorinated quinolone antibacterial.

Specifications

Synonyms

AM20061800 | BCP14691 | FLUOROQUINOLONIC ACID [USP IMPURITY] | MFCD00792458 | 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-3-CARBOXY-1, 4-DIHYDRO-4-OXOQUINOLINE | SR-01000944810-1 | CIPROFLOXACIN IMPURITY A [EP IMPURITY] | Fluoroquinolonic acid, Pharmaceutical Secondar

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189929
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189929
• Canonical Smiles: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• InChIKey: ISPVACVJFUIDPD-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
• Isomeric SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
• WGK Germany: 2
• Molecular Weight: 281.67
• Reaxy-Rn: 4515704
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4515704&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Fluoroquinolones Chloroquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Benzenoids Aryl chlorides Aryl fluorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - Dihydroquinolone - Haloquinoline - Chloroquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Aryl fluoride - Pyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Streptococcus pyogenes (16140 Activities)

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Aspergillus niger (16508 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, ethyl acetate, and water (slightly).
• Melt Point(°C): 244 °C
• Molecular Weight: 281.660 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 281.025 Da
• Monoisotopic Mass: 281.025 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 463.000
• 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