Fluconazole-d - ≥99% , CAS No.1124197-58-5

CAS: 1124197-58-5 Cat. No.: F1420575 Molecular Weight: 310.3 EC Number: 802-468-9 PubChem CID: 25216506

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Fluconazole-d 4 is the deuterium labeled Fluconazole. Fluconazole (UK-49858) is a triazole antifungal agent with excellent activities against a broad range of fungi, especially against Candida albicans. Fluconazole inhibits C. albicans and Candida kefyr with IC99s range from 0.20 μg/mL to 0.39 μg/mL.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O
• IUPAC Name: 1,1,3,3-tetradeuterio-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
• InChIKey: RFHAOTPXVQNOHP-CQOLUAMGSA-N
• INCHI: 1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2/i4D2,5D2
• Isomeric SMILES: [2H]C([2H])(C(C1=C(C=C(C=C1)F)F)(C([2H])([2H])N2C=NC=N2)O)N3C=NC=N3
• WGK Germany: 3
• PubChem CID: 25216506
• Molecular Weight: 310.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Triazoles Tertiary alcohols Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - Tertiary alcohol - 1,2,4-triazole - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - 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: 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