Decarboxyl ofloxacin, (S)- - ≥95% , CAS No.178964-53-9

CAS: 178964-53-9 Cat. No.: D1332186 Molecular Weight: 317.36 PubChem CID: 10925166

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: CC1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• InChIKey: XTLCAWXSWVQNHK-NSHDSACASA-N
• INCHI: 1S/C17H20FN3O2/c1-11-10-23-17-15-12(14(22)3-4-21(11)15)9-13(18)16(17)20-7-5-19(2)6-8-20/h3-4,9,11H,5-8,10H2,1-2H3/t11-/m0/s1
• Isomeric SMILES: C[C@H]1COC2=C3N1C=CC(=O)C3=CC(=C2N4CCN(CC4)C)F
• PubChem CID: 10925166
• Molecular Weight: 317.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluoroquinolones
• Alternative Parents: N-arylpiperazines Aminoquinolines and derivatives Haloquinolines Hydroquinolones Benzoxazines Hydroquinolines Dialkylarylamines N-methylpiperazines Alkyl aryl ethers Pyridines and derivatives Benzenoids Aryl fluorides Vinylogous amides Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Fluoroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinolone - Benzoxazine - Dihydroquinoline - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - N-methylpiperazine - N-alkylpiperazine - Piperazine - Pyridine - Aryl fluoride - Aryl halide - Benzenoid - 1,4-diazinane - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Oxacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluoroquinolones. These are compounds containing a fluorine atom attached to a quinolone. Quinolone or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine, and bears a ketone group.
• 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: 317.360 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 317.154 Da
• Monoisotopic Mass: 317.154 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 506.000
• 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: 1