Isavuconazole-d4 - ≥98 atom% D,≥98% , CAS No.1346598-58-0

CAS: 1346598-58-0 Cat. No.: I340270 Molecular Weight: 441.49 EC Number: 111-132-4

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

4-[2-[(1R,2R)-2-(2,5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile-d4 | 2R,3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2,5-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol-d4 | BAL 4815-d4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Isavuconazole-d4 is a deuterium labeled Isavuconazole (BAL-4815). Isavuconazole is a triazole proagent with antifungal activity against yeasts, molds, and dimorphic fungi.

Specifications

Synonyms

4-[2-[(1R, 2R)-2-(2, 5-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1, 2, 4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile-d4 | 2R, 3R)-3-[4-(4-Cyanophenyl)thiazol-2-yl]-2-(2, 5-difluorophenyl)-1-(1H-1, 2, 4-triazol-1-yl)butan-2-ol-d4 | BAL 4815-d4

Specifications & Purity

≥98 atom% D, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥98 atom% D, ≥98%

Names and Identifiers

• Canonical Smiles: CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O
• IUPAC Name: 2,3,5,6-tetradeuterio-4-[2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
• InChIKey: DDFOUSQFMYRUQK-KUXFOAEVSA-N
• INCHI: 1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1/i2D,3D,4D,5D
• Alternate CAS: 241479-67-4 unlabeled
• Molecular Weight: 441.49
• Reaxy-Rn: 31707888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31707888&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Benzonitriles Fluorobenzenes 2,4-disubstituted thiazoles Aryl fluorides Triazoles Tertiary alcohols Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Benzonitrile - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Thiazole - Tertiary alcohol - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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