2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni

Base Information

• Chemical Name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni
• CAS No.: 120511-92-4
• Molecular Formula: C17H21N5
• Molecular Weight: 293.371
• Mol file: 120511-92-4.mol

Synonyms:2,2'-[5-(4H-1,2,4-triazol-4-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile);2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propanenitrile;2-[3-(1-cyano-1-methylethyl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile;2-[3-(1-cyano-1-methyl-ethyl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propionitrile;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile;Anastrozole Isomer

Chemical Property of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni

Chemical Property:

• Boiling Point: 469.7±55.0 °C(Predicted)
• PKA: 2.86±0.10(Predicted)
• PSA: 75.21000
• Density: 1.08±0.1 g/cm3(Predicted)
• LogP: 2.29726

Purity/Quality:

99%+, ^*data from raw suppliers

Isoanastrozole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: Isoanastrozole (Anastrozole EP Impurity G) is used in the preparation of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.

Technology Process of 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni

There total 6 articles about 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methyl-propaneni which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile (120511-84-4) + sodium triazole (41253-21-8) → 3,5-bis(2-cyanoprop-2-yl)toluene (120511-72-0) + α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile (120511-92-4) + anastrozol (120511-73-1)

Guidance literature:

In N,N-dimethyl-formamide; at -10 - -5 ℃; for 0.75h; Product distribution / selectivity;

Reference yield:

→ 3,5-bis(2-cyanoprop-2-yl)toluene (120511-72-0) + α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile (120511-92-4) + anastrozol (120511-73-1)

Guidance literature:

In di-isopropyl ether; toluene; at 30 - 35 ℃; for 0.5 - 2h; Purification / work up; Heating / reflux;

Reference yield:

1,2,4-Triazole (288-88-0) + 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile (120511-84-4) → α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile (120511-92-4) + anastrozol (120511-73-1)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; for 2h; Product distribution / selectivity; Reflux;

upstream raw materials:

1,2,4-Triazole

α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

sodium triazole

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

Refernces

• 1、 -. "A process for preparing trisubstituted phenyl derivatives comprising a (1H-1,2,4-triazol-1-yl)alkyl group". Paragraph 0066. . Retrieved 2013/03/26.
• 2、 -. "Process for Preparation of Anastrozole". Page/Page column 5-6. . Retrieved 2008/12/07.