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

Description

4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE is a chemical compound that serves as an impurity in Letrozole, a medication used to treat breast cancer. It is also known as Letrozole impurity A as per the United States Pharmacopeia (USP) standards.

Uses

Used in Pharmaceutical Industry:
4,4'-(4H-1,2,4-TRIAZOL-4-YLMETHYLENE)BIS BENZONITRILE is used as an impurity in Letrozole (L330100) for the purpose of quality control and assurance in the manufacturing process. It helps ensure the purity and safety of Letrozole, which is used to treat breast cancer.

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