9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid - ≥97% , CAS No.82419-35-0

CAS: 82419-35-0 Cat. No.: D136043 Molecular Weight: 281.21 EC Number: 700-160-8

GRADE & PURITY ≥97%

Synonyms

BCP17692 | 501W86694Z | 9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid(RS-Of | EN300-199091 | 9,10-difluoro-2,3-dihydro-3-methyl-7--oxo-7H-pyrido[1,2,3-de][1,4]-benzoxazine-6-carboxylic acid | 9,10-difluoro-

Storage

Room temperature

Shipped In

Normal

Overview

Product introduction

(S)-(-)-9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid may be used in the preparation of the following:

• kynurenine aminotransferase II (KAT II) inhibitor, [(S)-(-)-9-(4-aminopiperazine-1-yl)-8-fluoro-3-methyl-6-oxo-2,3,5,6-tetrahydro-4H-1-oxa-3a-aza-phenalene-5-carboxylic acid]

• fused-ring derivatives

• N-desmethyllevofloxacin

Specifications

Synonyms

BCP17692 | 501W86694Z | 9, 10-Difluoro-2, 3-dihydro-3-methyl-7-oxo-7H-pyrido[1, 2, 3-de]-1, 4-benzoxazine-6-carboxylic Acid(RS-Of | EN300-199091 | 9, 10-difluoro-2, 3-dihydro-3-methyl-7--oxo-7H-pyrido[1, 2, 3-de][1, 4]-benzoxazine-6-carboxylic acid | 9, 10-difluoro-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488190175
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190175
• Canonical Smiles: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
• IUPAC Name: 6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• InChIKey: NVKWWNNJFKZNJO-UHFFFAOYSA-N
• INCHI: 1S/C13H9F2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
• Isomeric SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O
• WGK Germany: 3
• Molecular Weight: 281.21
• Reaxy-Rn: 4202751
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4202751&ln=

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 Haloquinolines Hydroquinolones Benzoxazines Hydroquinolines Pyridinecarboxylic acids Alkyl aryl ethers Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - 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 derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 311°C(lit.)
• Molecular Weight: 281.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 281.05 Da
• Monoisotopic Mass: 281.05 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 495.000
• 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