Desethylene gatifloxacin - ≥95% , CAS No.172426-87-8

CAS: 172426-87-8 Cat. No.: D1362266 PubChem CID: 46781127

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CNC1=C(C=C2C(=C1OC)N(C=C(C2=O)C(=O)O)C3CC3)F)N
• IUPAC Name: 7-(2-aminopropylamino)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• InChIKey: WMDWMECNQOEVCJ-UHFFFAOYSA-N
• INCHI: 1S/C17H20FN3O4/c1-8(19)6-20-13-12(18)5-10-14(16(13)25-2)21(9-3-4-9)7-11(15(10)22)17(23)24/h5,7-9,20H,3-4,6,19H2,1-2H3,(H,23,24)
• Isomeric SMILES: CC(CNC1=C(C=C2C(=C1OC)N(C=C(C2=O)C(=O)O)C3CC3)F)N
• Alternate CAS: 172426-87-8
• PubChem CID: 46781127

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 Aminoquinolines and derivatives Hydroquinolones Haloquinolines Hydroquinolines Pyridinecarboxylic acids Methoxyanilines Anisoles Secondary alkylarylamines Alkyl aryl ethers Aryl fluorides Vinylogous amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Monoalkylamines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - Dihydroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Methoxyaniline - Anisole - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - Aryl halide - Aryl fluoride - Vinylogous amide - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Secondary amine - Monocarboxylic acid or derivatives - Primary amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organonitrogen 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

Chemical and Physical Properties

• Molecular Weight: 349.400 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 349.144 Da
• Monoisotopic Mass: 349.144 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 580.000
• 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: 1