269726-49-0

Basic information

• Product Name: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile
• Synonyms: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile;1-tert-Butyl-5-aMino-1H-p...;2-Amino-1-(tert-butyl)-4-cyano-1H-pyrrole;1-tert-butyl-5-aMino-1H-pyrrole-3-carbonitrile
• CAS NO: 269726-49-0
• Molecular Formula: C₉H₁₃N₃
• Molecular Weight: 163.21962
• Mol File: 269726-49-0.mol
• Article Data: 5

Chemical Properties

• Melting Point: 115-117°
• Boiling Point: 319.9°C at 760 mmHg
• Flash Point: 147.3°C
• Appearance: /
• Density: 1.04
• Vapor Pressure: 0.000328mmHg at 25°C
• Refractive Index: 1.543
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• PKA: 2.67±0.10(Predicted)
• CAS DataBase Reference: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile(CAS DataBase Reference)
• NIST Chemistry Reference: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile(269726-49-0)
• EPA Substance Registry System: 5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile(269726-49-0)

Safety Data

• HazardClass: IRRITANT
• Hazardous Substances Data: 269726-49-0(Hazardous Substances Data)

Usage

General Description

5-Amino-1-(tert-butyl)-1H-pyrrole-3-carbonitrile is a chemical compound belonging to the heterocyclic aromatic organic compounds that consist of a pyrrole ring substituted with an amino group at position 5, a carbonitrile group at position 3, and a tert-butyl group at position 1. Pyrrole is a simple aromatic ring organic compound that forms the basis of many biologically active materials. The chemical properties of this compound are determined by the combined influence of these functional groups. Despite its complex structure, its actual applications and toxicity effects are not yet clearly detailed in the literature. Its molecular formula is C9H13N3 and its systematic name is 5-Amino-1-(2-methyl-2-propanyl)-1H-pyrrole-3-carbonitrile. The compound may hold significant potential in chemical, pharmaceutical or industrial contexts.

InChI:InChI=1/C9H13N3/c1-9(2,3)12-6-7(5-10)4-8(12)11/h4,6H,11H2,1-3H3

Upstream product

• 110-61-2 butanedinitrile 
• 75-64-9 tert-butylamine 
• 109-94-4 formic acid ethyl ester 
• 89283-73-8 (E,Z)-2-formylsuccinonitrile potassium salt 
• 269726-48-9 N-tert-butylaminomethylenesuccinonitrile 

Downstream Products

• 915726-39-5 6-amino-1-tert-butyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile 
• 1174652-30-2 7-tert-butyl-2,4-bis(trifluoromethyl)-7H-pyrrolo[2,3-b]pyrimidine-5-carbonitrile 
• 1174652-28-8 methyl 1-tert-butyl-3-cyano-6-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate 
• 1174652-29-9 methyl 1-tert-butyl-3-cyano-6-phenyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate 
• 1224691-21-7 1-tert-butyl-5-(2-sulfanylbenzoyl)-6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile 
• 1224691-22-8 1-tert-butyl-6-(pentafluoroethyl)-5-(2-sulfanylbenzoyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile 
• 4414-89-5 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile 
• 1273122-75-0 C₁₇H₁₄N₂O₃ 
• 1273122-77-2 C₁₇H₁₃FN₂O₃ 
• 1273122-79-4 C₁₇H₁₃FN₂O₃ 
• 1273122-81-8 C₁₇H₁₃ClN₂O₃ 
• 1273122-83-0 C₁₈H₁₆N₂O₃ 
• 1273122-85-2 C₁₈H₁₆N₂O₄ 
• 1273122-87-4 C₁₉H₁₈N₂O₅ 

Relevant articles and documents

NEW PROCESSES FOR THE PREPARATION OF VEMURAFENIB

The present invention relates to novel processes for the manufacture of N-(3-(5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonamide (I), wherein no protection-deprotection sequences or halogenation steps are required and the use of palladium catalysts is minimized. Formula (I)

Acrosin structure-based design, synthesis and biological activities of 7-azaindol derivatives as new acrosin inhibitors

A series of 7-azaindol derivatives were designed based on the homologous 3D model of human acrosin. These compounds were synthesized and evaluated for their human acrosin inhibitory activities in vitro. Compounds 7a, 7i, 7j, 7k and 7n showed highly inhibitory activity against human acrosin. The three-dimensional structure-activity relationship was investigated through a CoMFA model, which provided valuable information to further study of potential human acrosin inhibitors.

A practical synthesis of 7-azaindolylcarboxy-endo-tropanamide (DF 1012)

An optimised cost-effective synthesis of the new antitussive drug, DF1012, is herewith reported. The new synthetic route to the key intermediate DF1005 is based on the unusual deprotection step of the 1-tert-butyl-3-cyano-7-azaindole intermediate, which can also be regarded as a convenient way for the industrial production of the expensive 7-azaindole 1. The second key intermediate, endo-tropanamine 6, was obtained in high yield by a novel one-pot stereoselective process using a Pd-catalysed reductive amination procedure.