Flufylline - ≥95% , CAS No.82190-91-8

CAS: 82190-91-8 Cat. No.: F1043261 Formula: C₂₁H₂₄FN₅O₃ Peso molecolare: 413.45 PubChem CID: 71255

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Tipo di azione

ANTAGONIST

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

IUPAC Name

7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

InChIKey

PMEYQPKJAPXGPS-UHFFFAOYSA-N

INCHI

1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3

Isomeri SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F

PubChem CID

71255

Peso molecolare

413.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Xanthines 6-oxopurines Alkaloids and derivatives Aryl alkyl ketones Benzoyl derivatives Pyrimidones Fluorobenzenes Aryl fluorides Piperidines Gamma-amino ketones N-substituted imidazoles Heteroaromatic compounds Vinylogous amides Trialkylamines Ureas Lactams Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Benzoyl - Aryl alkyl ketone - Halobenzene - Fluorobenzene - Pyrimidone - Gamma-aminoketone - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Piperidine - Aryl fluoride - Pyrimidine - Benzenoid - Vinylogous amide - Imidazole - Azole - Heteroaromatic compound - Lactam - Tertiary amine - Tertiary aliphatic amine - Urea - Azacycle - Organoheterocyclic compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 413.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 413.186 Da
• Monoisotopic Mass: 413.186 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 676.000
• 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

Domande frequenti

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 82190-91-8, the molecular formula is C21H24FN5O3, and the molecular weight is 413.45 g/mol. InChIKey PMEYQPKJAPXGPS-UHFFFAOYSA-N.