Danofloxacin mesylate - ≥98% , CAS No.119478-55-6

CAS: 119478-55-6 Cat. No.: D141098 Molecular Weight: 453.48 EC Number: 638-813-3 PubChem CID: 71334

GRADE & PURITY ≥98%

Synonyms

AS-75249 | cp 76136-27 | Danofloxacin mesilate hydrate | DTXSID30922988 | R1308VH37P | UNII-94F3SX3LEM | Danofloxacin mesylate (USAN) | 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methane

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Danofloxacin Mesylate is a fluorinated quinolone antibacterial.
Fluorinated quinolone antibacterial.

Specifications

Synonyms

AS-75249 | cp 76136-27 | Danofloxacin mesilate hydrate | DTXSID30922988 | R1308VH37P | UNII-94F3SX3LEM | Danofloxacin mesylate (USAN) | 1-cyclopropyl-6-fluoro-7-[(1S, 4S)-5-methyl-2, 5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methane

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: 488184647
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184647
• Canonical Smiles: CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
• InChIKey: APFDJSVKQNSTKF-FXMYHANSSA-N
• INCHI: 1S/C19H20FN3O3.CH4O3S/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4)/t11-,12-;/m0./s1
• Isomeric SMILES: CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O
• PubChem CID: 71334
• Molecular Weight: 453.48

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 N-arylpiperazines Aminoquinolines and derivatives Haloquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines N-methylpiperazines Aryl fluorides Benzenoids N-alkylpyrrolidines Alkanesulfonic acids Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Methanesulfonates Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organofluorides Organic oxides
• 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 - N-methylpiperazine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - N-alkylpyrrolidine - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Pyrrolidine - Methanesulfonate - Alkanesulfonic acid - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - 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)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO and Methanol
• Molecular Weight: 453.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 453.137 Da
• Monoisotopic Mass: 453.137 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 771.000
• 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: 2

XLogP3