GRADE & PURITY Analytical standard

Synonyms

1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid; 2-hydroxypropanoic acid | alpha-?hydroxy-?4-?methoxy-?alpha-?(2-?oxopropyl)?-Benzenebutanoic acid? hydrate (1:1) | DTXSID20913608 | Ciproxin [inj.] | Ciproxin (TN) | FT-0605949 | Q

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid; 2-hydroxypropanoic acid | alpha-?hydroxy-?4-?methoxy-?alpha-?(2-?oxopropyl)?-Benzenebutanoic acid? hydrate (1:1) | DTXSID20913608 | Ciproxin [inj.] | Ciproxin (TN) | FT-0605949 | Q

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC(C(=O)O)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;2-hydroxypropanoic acid
• InChIKey: NRBJWZSFNGZBFQ-UHFFFAOYSA-N
• INCHI: 1S/C17H18FN3O3.C3H6O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-2(4)3(5)6/h7-10,19H,1-6H2,(H,23,24);2,4H,1H3,(H,5,6)
• Isómeros SMILES: CC(C(=O)O)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
• Peso molecular: 421.43
• Reaxy-Rn: 21473318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21473318&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Fluoroquinolones N-arylpiperazines Haloquinolines Hydroquinolones Aminoquinolines and derivatives Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Benzenoids Aryl fluorides Heteroaromatic compounds Vinylogous amides Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Not available
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - N-arylpiperazine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Azacycle - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Secondary aliphatic amine - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Klebsiella aerogenes (4963 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 255-257°C
• Peso molecular: 421.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 421.165 Da
• Monoisotopic Mass: 421.165 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Referencias

1. Yilin Wu, Ming Yan, Jian Lu, Chen Wang, Juan Zhao, Jiuyun Cui, Chunxiang Li, Yongsheng Yan.  (2016)  Facile bio-functionalized design of thermally responsive molecularly imprinted composite membrane for temperature-dependent recognition and separation applications.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2016.10.023]