Antofloxacin hydrochloride - ≥95% , CAS No.873888-67-6

CAS: 873888-67-6 Cat. No.: A1238567 Molecular Weight: 412.8

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C[C@H]1COC2=C3N1C=C(C(=O)C3=C(C(=C2N4CCN(CC4)C)F)N)C(=O)O.Cl
• IUPAC Name: (2S)-8-amino-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
• InChIKey: OESOQRSLLMARQW-FVGYRXGTSA-N
• INCHI: 1S/C18H21FN4O4.ClH/c1-9-8-27-17-14-11(16(24)10(18(25)26)7-23(9)14)13(20)12(19)15(17)22-5-3-21(2)4-6-22;/h7,9H,3-6,8,20H2,1-2H3,(H,25,26);1H/t9-;/m0./s1
• Molecular Weight: 412.8

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 Haloquinolines Hydroquinolones Aminoquinolines and derivatives Benzoxazines Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines N-methylpiperazines Alkyl aryl ethers Aryl fluorides Benzenoids Heteroaromatic compounds Vinylogous amides Amino acids Trialkylamines Carboxylic acids Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - N-arylpiperazine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Benzoxazine - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Alkyl aryl ether - Benzenoid - Pyridine - Aryl fluoride - Aryl halide - Piperazine - 1,4-diazinane - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Primary amine - Hydrochloride - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - 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: 412.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 412.131 Da
• Monoisotopic Mass: 412.131 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 666.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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