(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile

Product Name: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile
CAS No.: 241479-74-3
Chemical Name: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile
Synonyms: (2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile;(alphaS,betaR)-beta-(2,5-Difluorophenyl)-beta-hydroxy-alpha-methyl-1H-1,2,4-triazole-1-butanenitrile;(2S,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-Methyl-1H-1,2,4-triazole-1-butanenitrile;(αS;βR)-β-(2;Isavuconazole 7;Isavuconazole Impuirty 7;Isavuconazole Impuirty F;Isavuconazole Impurity F;Savuconazole Impurity 66
CBNumber: CB02709738
Molecular Formula: C13H12F2N4O
Formula Weight: 278.26
MOL File: 241479-74-3.mol

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(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile Property

Melting point:: 112-115oC
Boiling point:: 522.5±60.0 °C(Predicted)
Density: 1.32±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 10.95±0.29(Predicted)
form: Solid
color: Pale Yellow
InChI: InChI=1/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/s3
InChIKey: SYSUFNUKZJVPBI-OWKUYNCVNA-N
SMILES: N1(C[C@@](C2=CC(F)=CC=C2F)(O)[C@@H](C)C#N)C=NC=N1 |&1:2,12,r|

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H332Harmful if inhaled

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P280Wear protective gloves/protective clothing/eye protection/face protection.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

TRC

Product number: D446360
Product name: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile
Packaging: 1mg
Price: $130
Updated: 2021/12/16

ChemScene

Product number: CS-Z0013
Product name: 1H-1,2,4-Triazole-1-butanenitrile,β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-,(αS,βR)-
Packaging: 5g
Price: $152
Updated: 2021/12/16

Medical Isotopes, Inc.

Product number: 50895
Product name: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile
Packaging: 1mg
Price: $625
Updated: 2021/12/16

AK Scientific

Product number: 6780DK
Product name: (2s,3r)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile
Packaging: 1g
Price: $112
Updated: 2021/12/16

Alichem

Product number: 241479743
Product name: (2S,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile
Packaging: 25g
Price: $1350
Updated: 2021/12/16

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(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile Chemical Properties,Usage,Production

Uses

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile is an intermediate in the synthesis of Isavuconazole (I777830), an triazole based antifungal agent for the treatment of invasive fungal infections.

Synthesis

1157938-97-0

107-12-0

241479-74-3

(B) In a three-necked reaction flask equipped with a stirrer, propionitrile (4 mol), catalyst (0.1 mol containing 0.05 mol of C-9 cinchona alkaloid-derived primary amine and 0.05 mol of copper complex), benzoic acid (0.1 mol), and N,N-dimethylacetamide (DMA, 0.5 L) were added sequentially. The reaction mixture was cooled to -10 °C with continuous stirring. Subsequently, N,N-dimethylacetamide solution (0.3 L) containing 1-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (1 mol) was slowly added dropwise, keeping the reaction temperature at -10 °C. The progress of the reaction was monitored by thin layer chromatography (TLC) until the reaction was complete. Upon completion of the reaction, the reaction was quenched by the addition of hydrochloric acid solution (1 mol / 0.3 L) and then extracted with ethyl acetate (0.2 L x 3). The organic phases were combined, dried with anhydrous sodium sulfate and concentrated under reduced pressure to give an oil. The oily substance was treated with a solvent mixture of n-heptane/dichloromethane (1:1, v/v), and after recrystallization, filtration and drying, (2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile was obtained in off-white solid form in a yield of 80%, with an diastereoisomer ratio (dr) of 97:3.

References

[1] Patent: CN105777740, 2016, A. Location in patent: Paragraph 0019; 0024

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile Preparation Products And Raw materials

Raw materials

Preparation Products

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(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile Suppliers

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View Lastest Price from (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile manufacturers

Shaanxi Dideu New Materials Co. Ltd

Product: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile 241479-74-3
Price: US $0.00/kg
Min. Order: 1kg
Purity: 98%
Supply Ability: 1000kg
Release date: 2025-06-12

ShenZhen H&D Pharmaceutical Technology Co., LTD

Product: Savuconazole Impurity 66 241479-74-3
Price: US $0.00-0.00/mg
Min. Order: 10mg
Purity: 95%+
Supply Ability: 500mg
Release date: 2025-05-15

WUHAN FORTUNA CHEMICAL CO., LTD

Product: (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile 241479-74-3
Price: US $0.00/KG
Min. Order: 1KG
Purity: 98.0%
Supply Ability: 10kg/month
Release date: 2022-12-28

241479-74-3, (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrileRelated Search:

Isavuconazole interMediate 7

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile

241479-74-3 (2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-Methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile

(alphaS,betaR)-beta-(2,5-Difluorophenyl)-beta-hydroxy-alpha-methyl-1H-1,2,4-triazole-1-butanenitrile

(2s,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanenitrile

Isavuconazole intermediate

(2S,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-Methyl-1H-1,2,4-triazole-1-butanenitrile

4-triazole-1-butanenitrile

5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1

Isavuconazole Impuirty 7

1H-1,2,4-Triazole-1-butanenitrile, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αS,βR)-

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butyronitrile

(aS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-alpha-methyl-1H-1,2,4-triazole-1-butanenitrile

Isavuconazole Impuirty F

(2S,3R)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyronitrile

Isavuconazole 7

(αS

βR)-β-(2

Isavuconazole Impurity F

(αS,βr)-β-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanenitrile

(aS.BR)-B-(2,5-Difluorophenyl)-p-hydroxy-a-Methyl-1H-1,2,4-triaZ0le1- butanenitrile

(2S,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-

Isavuconazole Related Compoun 1

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitril

Noradrenaline Impurity 67

(2S, 3R) -3- (2,5-difluorophenyl) -3-hydroxy-2-methyl-4- (1h-1,2,4-triazole-1-yl) nitrile

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile, CAS 241479-74-3

Savuconazole Impurity 66

(αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile

(alphaS,betaR)-beta-(2,5-Difluorophenyl)-beta-hydroxy-alpha-methyl-1H-[1,2,4]-triazol-1-butanenitrile

241479-74-3

41479-74-3

C13H12F2N4O