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[R-(R,S)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile is a beige solid with a complex chemical structure, characterized by its triazole and butanenitrile functional groups. It is a chiral molecule with specific stereochemistry, which may contribute to its unique properties and potential applications.

170862-36-9

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

    Cas No: 170862-36-9

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  • (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

    Cas No: 170862-36-9

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170862-36-9 Usage

Uses

Used in Pharmaceutical Industry:
[R-(R,S)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile is used as an intermediate in the synthesis of triazole antifungal agents for the pharmaceutical industry. Its unique structure and properties make it a valuable component in the development of new antifungal drugs, potentially offering improved efficacy and reduced side effects compared to existing treatments.
Used in Chemical Research:
As a complex and potentially bioactive molecule, [R-(R,S)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-Methyl-1H-1,2,4-triazole-1-butanenitrile may also be used in chemical research for the development of new compounds with various applications, such as pharmaceuticals, agrochemicals, or materials science. Its chirality and structural features could provide a foundation for the design of novel molecules with specific biological activities or material properties.

Check Digit Verification of cas no

The CAS Registry Mumber 170862-36-9 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,7,0,8,6 and 2 respectively; the second part has 2 digits, 3 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 170862-36:
(8*1)+(7*7)+(6*0)+(5*8)+(4*6)+(3*2)+(2*3)+(1*6)=139
139 % 10 = 9
So 170862-36-9 is a valid CAS Registry Number.

170862-36-9SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name (αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile

1.2 Other means of identification

Product number -
Other names (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanenitrile

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:170862-36-9 SDS

170862-36-9Relevant articles and documents

AN IMPROVED PROCESS FOR THE PREPARATION OF TRIAZOLE DERIVATIVES

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, (2021/12/31)

The present invention relates to an improved process for the preparation of triazole derivatives such as ravuconazole and isavuconazole.

Method for manufacturing isavuconazole or ravuconazole

-

Paragraph 0075; 0076, (2017/08/27)

The invention provides a method for manufacturing a triazole compound isavuconazole or ravuconazole which is enriched by a diastereoisomer and enantiomer. The method comprises the following steps: a Reformatsky reaction is carried out between ketone and dihalogeno metal propionitrile; an enantiomer mixture is generated, and separation is carried out. The method can obviously reduce steps for synthesis of isavuconazole or ravuconazole, yield of products is improved, and production cost is reduced.

An enantioselective synthesis of the key intermediate for triazole antifungal agents; Application to the catalytic asymmetric synthesis of efinaconazole (jublia)

Tamura, Keiji,Kumagai, Naoya,Shibasaki, Masakatsu

supporting information, p. 3272 - 3278 (2014/05/06)

A new synthetic route, the shortest reported to date, to access a key intermediate for the synthesis of various triazole antifungal agents was developed. The elusive tetrasubstituted stereogenic center that is essential in advanced triazole antifungal agents was constructed via the catalytic asymmetric cyanosilylation of a ketone. The subsequent transformations were performed in two one-pot operations, enhancing the overall synthetic efficiency toward the intermediate. This streamlined synthetic approach was successfully applied to efficient enantioselective syntheses of efinaconazole (Jublia) and ravuconazole.

Improved chiral synthesis of ravuconazole

Xu, Lin,Muller, Marc R.,Yu, Xiong,Zhu, Bao-Quan

experimental part, p. 1611 - 1625 (2009/10/17)

A short, elegant, and high yielding synthesis of ravoconazole is presented. The key step of this synthesis is an enantioselective palladium-catalyzed chiral zinc-allene addition reaction. The starting materials are 2-chloro-1-(2,4-difluorophenyl)-ethanone and (R)-4-phenylbutyn-2-ol obtained from enzymatic resolution of its racemate. Copyright Taylor & Francis Group, LLC.

The process development of ravuconazole: An efficient multikilogram scale preparation of an antifungal agent

Pesti, Jaan,Chen, Chien-Kuang,Spangler, Lori,DelMonte, Albert J.,Benoit, Serge,Berglund, Derek,Xbien, Derek,Brodfuehrer, Paul,Chan, Yeung,Corbett, Elisabeth,Costello, Carrie,DeMena, Paul,Discordia, Robert P.,Doubleday, Wendel,Gao, Zhinong,Gingras, Stephane,Grosso, John,Haas, Oscar,Kacsur, David,Lai, Chiajen,Leung, Simon,Miller, Melanie,Muslehiddinoglu, Jale,Nguyen, Nina,Qiu, Jun,Olzog, Martina,Reiff, Emily,Thoraval, Dominique,Totleben, Michael,Vanyo, Dale,Vemishetti, Purushotham,Wasylak, John,Wei, Chenkou

experimental part, p. 716 - 728 (2010/04/22)

The development of a safe, robust process for the preparation of ravuconazole (1), an antifungal agent, is described. The discovery and development of procedures enabling the efficient synthesis of multikilogram quantities of 1 and the process demonstration through plant scale preparations are presented. A controlled means to prepare a Grignard reagent and utilization of Fourier Transform Infrared spectroscopy (FTIR) monitoring to safely conduct the reaction is featured.

Azole antifungal agents, processes for the preparation thereof, and intermediates

-

Page 3, 139, (2010/01/31)

A compound represented by the general formula: wherein R1 and R2 denote a halogen atom or hydrogen atoms; R3 means a hydrogen atoms or lower alkyl group; r and m stand for 0 or 1; A is N or CH; W denotes an aromatic ring or a condensed ring thereof; X means another aromatic rings, an alkanediyl group, an alkenediyl group, or an alkynediyl group; Y stand for -S-, etc.; Z denotes a hydrogen atom, etc., or a salt thereof, and intermediates thereof or a salt thereof as well as processes for the preparation thereof, and pharmacetical composition suitable for use as an antifungal agent.

Synthesis and antifungal activity of novel thiazole-containing triazole antifungals. II. Optically active ER-30346 and its derivatives

Tsuruoka, Akihiko,Kaku, Yumiko,Kakinuma, Hiroyuki,Tsukada, Itaru,Yanagisawa, Manabu,Nara, Kazumasa,Naito, Toshihiko

, p. 623 - 630 (2007/10/03)

A series of novel thiazole-containing triazole antifungals was synthesized and evaluated for antifungal activity against a variety of clinically isolated pathogenic fungi in vitro and against systemic candidosis in vivo. These compounds showed potent antifungal activities in vitro and in vivo. In particular, (2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4- difluorophenyl)-1-(1H-1,2,4-triazol-l-yl)-2-butanol (12g; ER-30346) showed potent and well-balanced in vitro activities and potent in vivo efficacy, and had a good safety profile.

A novel route for chiral synthesis of the triazole antifungal ER-30346

Kaku, Yumiko,Tsuruoka, Akihiko,Kakinuma, Hiroyuki,Tsukada, Itaru,Yanagisawa, Manabu,Naito, Toshihiko

, p. 1125 - 1129 (2007/10/03)

A novel synthetic route to (2S,3S)-2-(2,4-difluorophenyl)-3-hydroxy-2- methyl-4-(1-(1,2,4-triazolyl))butyronitrile (2), an intermediate for the orally active triazole antifungal agent ER-30346, was developed from methyl S-(+)-3-hydroxy-2-methylpropionate,

Practical oxirane ring opening with in situ prepared LiCN; synthesis of (2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)-1 -butanenitrile

Tsuruoka, Akihiko,Negi, Shigeto,Yanagisawa, Manabu,Nara, Kazumasa,Naito, Toshihiko,Minami, Norio

, p. 3547 - 3557 (2007/10/03)

Trisubstituted oxirane 1 was regiospecifically opened with LiCN in situ prepared from acetone cyanohydrin and LiH to provide the corresponding β-hydroxy nitrile 2 in satisfactory yield, enabling us to manufacture a key intermediate for a new antifungal agent on a multi-kg scale. Some applications of this method to the ring opening of other oxiranes and nucleophilic substitution are also described.

Antifungal agents, and compositions

-

, (2008/06/13)

A compound represented by the general formula: STR1 wherein R1 and R2 denote a halogen atom or hydrogen atom; R3 means a hydrogen atom or lower alkyl group; l, r and m stand for 0 or 1; A is N or CH; W denotes an aromatic ring or a condensed ring thereof; X means another aromatic ring, an alkanediyl group, an alkenediyl group, or an alkynediyl group; Y stand for --S--, etc.; Z denotes a hydrogen atom, etc., or a salt thereof, and intermediates thereof or a salt thereof as well as processes for the preparation thereof, and pharmacetical composition suitable for use as an antifungal agent.

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