Fidexaban - ≥98% , CAS No.183305-24-0

CAS: 183305-24-0 Cat. No.: F1056657 Fórmula: C₂₅H₂₄F₂N₆O₅ Peso molecular: 526.49 PubChem CID: 4322

CALIDAD & PUREZA ≥98%

Storage

Room temperature

Especificaciones

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

CN1CCN=C1C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N(C)CC(=O)O)F)OC4=C(C=CC(=C4)C(=N)N)O

IUPAC Name

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridin-4-yl]-methylamino]acetic acid

InChIKey

NPNSVNGQJGRSNR-UHFFFAOYSA-N

INCHI

1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)

Isómeros SMILES

CN1CCN=C1C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N(C)CC(=O)O)F)OC4=C(C=CC(=C4)C(=N)N)O

PubChem CID

4322

Peso molecular

526.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Alpha amino acids Polyhalopyridines Phenoxy compounds Phenol ethers Imidazolyl carboxylic acids and derivatives Dialkylarylamines 1-hydroxy-2-unsubstituted benzenoids Aminopyridines and derivatives Imidolactams Aryl fluorides Imidazolines Heteroaromatic compounds Amino acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxamidines Carboxylic acids Carboximidamides Carbonyl compounds Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Alpha-amino acid - Alpha-amino acid or derivatives - Phenoxy compound - Imidazolyl carboxylic acid derivative - Phenol ether - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aminopyridine - Pyridine - Aryl fluoride - Imidolactam - Benzenoid - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - 2-imidazoline - Tertiary amine - Amino acid or derivatives - Amino acid - Amidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid amidine - Carboxylic acid derivative - Carboxylic acid - Carboximidamide - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 526.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 526.178 Da
• Monoisotopic Mass: 526.178 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 883.000
• 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

Preguntas frecuentes

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 ≥98% 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 183305-24-0, the molecular formula is C25H24F2N6O5, and the molecular weight is 526.49 g/mol. InChIKey NPNSVNGQJGRSNR-UHFFFAOYSA-N.