Fosfluconazole - ≥99% , CAS No.194798-83-9

CAS: 194798-83-9 Cat. No.: F413468 Formule: C₁₃H₁₃F₂N₆O₄P Poids moléculaire: 386.25 Numéro CE: 112-751-2

GRADE & PURITY ≥99%

Synonyms

Q-102142 | UK 292663 | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate | D01429 | HY-100666 | CAS-194798-83-9 | Fosfluconazole | Fosfluconazole [INN] | CHEBI:31634 | DTXCID6028527 | BCP26648 | F

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Fosfluconazole Fosfluconazole is a water-soluble phosphate prodrug of fluconazole, which is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.

Specifications

Synonymes

Q-102142 | UK 292663 | 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-((1H-1,2,4-triazol-1-yl)methyl)ethyl dihydrogen phosphate | D01429 | HY-100666 | CAS-194798-83-9 | Fosfluconazole | Fosfluconazole [INN] | CHEBI:31634 | DTXCID6028527 | BCP26648 | F

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

Fosfluconazole is a water-soluble phosphate prodrug of fluconazole, which is a triazole antifungal drug used in the treatment and prevention of superficial and systemic fungal infections.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Propriétés du produit

ALogP

0.678

hba_count

5

Liaison rotative

7

Noms et identifiants

Pubchem Sid

504757862

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757862

Sourires canoniques

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O

IUPAC Name

[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphate

InChIKey

GHJWNRRCRIGGIO-UHFFFAOYSA-N

INCHI

1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

Isomères SMILES

C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O

Poids moléculaire

386.25

Reaxy-Rn

9797304

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9797304&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Monoalkyl phosphates Aryl fluorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Monoalkyl phosphate - Aryl fluoride - Aryl halide - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Azole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• External Descriptors: triazole antifungal drug - conazole antifungal drug - triazoles

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 19 mg/mL (49.19 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilité maximale: 19
• DMSO (mM) Solubilité maximale: 49.1909385113269
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 386.250 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 386.07 Da
• Monoisotopic Mass: 386.07 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 511.000
• 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