Ethyl (S)-9,10-difluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylate - ≥98% , CAS No.106939-34-8

CAS: 106939-34-8 Cat. No.: S302160 Molecular Weight: 309.26 EC Number: 691-244-2 PubChem CID: 834957

GRADE & PURITY ≥98%

Synonyms

LEVOFLOXACIN ACID ESTER | (S)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Ethyl Ester | 7h-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid | ethyl (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

LEVOFLOXACIN ACID ESTER | (S)-9, 10-Difluoro-2, 3-dihydro-3-methyl-7-oxo-7H-pyrido[1, 2, 3-de]-1, 4-benzoxazine-6-carboxylic Acid Ethyl Ester | 7h-pyrido[1, 2, 3-de]-1, 4-benzoxazine-6-carboxylic acid | ethyl (2S)-6, 7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191595
• Canonical Smiles: CCOC(=O)C1=CN2C(COC3=C2C(=CC(=C3F)F)C1=O)C
• IUPAC Name: ethyl (2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
• InChIKey: TZSXJUSNOOBBOP-ZETCQYMHSA-N
• INCHI: 1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
• Isomeric SMILES: CCOC(=O)C1=CN2[C@H](COC3=C2C(=CC(=C3F)F)C1=O)C
• PubChem CID: 834957
• Molecular Weight: 309.26

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: Haloquinolines Hydroquinolones Benzoxazines Hydroquinolines Pyridinecarboxylic acids Alkyl aryl ethers Aryl fluorides Benzenoids Heteroaromatic compounds Vinylogous amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluoroquinolone - Haloquinoline - Dihydroquinolone - Benzoxazine - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Alkyl aryl ether - Aryl fluoride - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen 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

• Flash Point(°C): 221.2°C
• Boil Point(°C): 442.2°C
• Melt Point(°C): 258-260°C
• Molecular Weight: 309.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 309.081 Da
• Monoisotopic Mass: 309.081 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 524.000
• 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