Orbifloxacin - ≥99% , CAS No.113617-63-3

CAS: 113617-63-3 Cat. No.: O140021 Fórmula: C₁₉H₂₀F₃N₃O₃ Peso molecular: 395.38 Número EC: 638-855-2

GRADE & PURITY ≥99%

Synonyms

KS-5013 | NSC758614 | NSC-758614 | s4150 | A803076 | Orbifloxacin; 1-Cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | SCHEMBL125116 | Pharmakon1600-01503711 | DivK1c_006462 | CP 104354 | ORB

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

KS-5013 | NSC758614 | NSC-758614 | s4150 | A803076 | Orbifloxacin; 1-Cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | SCHEMBL125116 | Pharmakon1600-01503711 | DivK1c_006462 | CP 104354 | ORB

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

488183401

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183401

Sonrisas canónicas

CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F

IUPAC Name

1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid

InChIKey

QIPQASLPWJVQMH-DTORHVGOSA-N

INCHI

1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+

Isómeros SMILES

C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F

WGK Alemania

3

Peso molecular

395.38

Reaxy-Rn

33071769

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33071769&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 Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Vinylogous halides Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - N-arylpiperazine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzenoid - Aryl fluoride - Pyridine - Aryl halide - Piperazine - 1,4-diazinane - Vinylogous amide - Vinylogous halide - Heteroaromatic compound - Tertiary amine - Amino acid - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - 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 (humanos)

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Salmonella typhimurium (15756 Activities)

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus intermedius (187 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Salmonella typhi (4293 Activities)

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Bacillus (868 Activities)

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Bacillus subtilis (32866 Activities)

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Plasmodium falciparum (966862 Activities)

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Canis familiaris (36305 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 260 °C(dec.)
• Peso molecular: 395.400 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 395.146 Da
• Monoisotopic Mass: 395.146 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 691.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 113617-63-3, the molecular formula is C19H20F3N3O3, and the molecular weight is 395.38 g/mol. InChIKey QIPQASLPWJVQMH-DTORHVGOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.