112809-52-6

Basic information

• Product Name: 4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE
• Synonyms: 4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE;4,4'-(1H-1,3,4-triazol-1-ylMethylene)dibenzonitrile;Letrozole Related CoMpound A;Iso Letrozole;Letrozole USP iMpurities;AMiodarone IMpurity-A;AMiodarone IMpurity-B;4,4'-(4H-1,3,4-TRIAZOL-4-YLMETHYLENE)BIS
• CAS NO: 112809-52-6
• Molecular Formula: C₁₇H₁₁N₅
• Molecular Weight: 285.3
• Mol File: 112809-52-6.mol
• Article Data: 3

Chemical Properties

• Melting Point: 239-243 °C
• Boiling Point: 563.5°Cat760mmHg
• Flash Point: 294.6°C
• Appearance: /
• Density: 1.21g/cm³
• Storage Temp.: 2-8°C
• Solubility: Chloroform (Slightly, Heated), Methanol (Slightly)
• PKA: 2.48±0.10(Predicted)
• CAS DataBase Reference: 4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE(112809-52-6)
• EPA Substance Registry System: 4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE(112809-52-6)

Safety Data

• Hazardous Substances Data: 112809-52-6(Hazardous Substances Data)

Usage

Uses

Different sources of media describe the Uses of 112809-52-6 differently. You can refer to the following data:
1. Isoletrozole is an impurity of Letrozole (L330100). Letrozole impurity A as per USP.
2. Isoletrozole (Letrozole EP Impurity A) is an impurity of Letrozole (L330100). Letrozole impurity A as per USP.

Upstream product

• 112809-27-5 4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile 
• 1194-02-1 4-fluorobenzonitrile 
• 112809-25-3 4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile 
• 288-88-0 1,2,4-Triazole 
• 69545-39-7 4,4'-dicyanodiphenylbromomethane 

Relevant articles and documents

Letrozole production process

Provided is a method for preparing letrozole, which includes reacting an activated bis-(4-cyanophenyl)-methane with a triazole to produce letrozole, and, optionally, purifying the letrozole. Also provided are highly pure letrozole, and a method of purifying letrozole, which method includes precipitating letrozole, e.g., by selective precipitation from a reaction mixture and/or by subjecting the letrozole to one or more crystallizations.

ALPHA-HETEROCYCLC SUBSTITUTED TOLUNITRILES

The invention is concerned with aromatase inhibiting compounds of formula I wherein R and Ro represent hydrogen or lower alkyl; or R and Ro located on adjacent carbon atoms and together when combined with the benzene ring to which they are attached form a naphthalene or tetrahydronaphthalene ring; R1 and R2 independently represent hydrogen, lower alkyl, (lower alkyl, aryl or aryl-lower alkyl)-thio, lower alkenyl, aryl, aryl-lower alkyl, C3-C6-cycloalkyl, or C3-C6-cycloalkyl-lower alkyl; or R1 and R2 combined represent lower alkylidene, mono or di-aryl-lower alkylidene; R1 and R2 combined also represent C4-C6-straight chain alkylene, lower alkyl-substituted straight chain alkylene or ortho-phenylene bridged-C2-C4 -straight chain alkylene, each forming with the carbon atom attached thereto a corresponding optionally substituted or benzo-fused 5, 6 or 7-membered ring; W represents 1-imidazolyl, 1-(1,2,4- or 1,3,4)-triazolyl or 3-pyridyl; or W represents 1-imidazolyl, 1-(1,2,4 or 1,3,4)-triazolyl or 3-pyridyl substituted by lower alkyl; and pharmaceutically acceptable salts thereof