dfsx-2 - ≥97% , CAS No.442526-91-2

CAS: 442526-91-2 Cat. No.: D176496 Molecular Weight: 504.466

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)OC(=O)C(C)C)C4=C(C=C(C(=N4)N)F)F
• IUPAC Name: ethyl 1-(6-amino-3,5-difluoropyridin-2-yl)-6-fluoro-7-[3-(2-methylpropanoyloxy)azetidin-1-yl]-4-oxoquinoline-3-carboxylate
• InChIKey: VMXLACIKUJJQTC-UHFFFAOYSA-N
• INCHI: 1S/C24H23F3N4O5/c1-4-35-24(34)14-10-31(22-17(27)6-16(26)21(28)29-22)18-7-19(15(25)5-13(18)20(14)32)30-8-12(9-30)36-23(33)11(2)3/h5-7,10-12H,4,8-9H2,1-3H3,(H2,28,29)
• Isomeric SMILES: CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)N3CC(C3)OC(=O)C(C)C)C4=C(C=C(C(=N4)N)F)F
• Molecular Weight: 504.466
• Reaxy-Rn: 14529317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14529317&ln=

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: Aminoquinolines and derivatives Hydroquinolones Haloquinolines Hydroquinolines Pyridinecarboxylic acids Polyhalopyridines Dialkylarylamines Aminopyridines and derivatives Aryl fluorides Benzenoids Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Azetidines Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluoroquinolone - Dihydroquinolone - Haloquinoline - Aminoquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aryl fluoride - Aryl halide - Pyridine - Imidolactam - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Azetidine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Organic oxygen 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: 504.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 504.162 Da
• Monoisotopic Mass: 504.162 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 899.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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