Tracazolate

Base Information

• Chemical Name: Tracazolate
• CAS No.: 41094-88-6
• Molecular Formula: C16H24N4O2
• Molecular Weight: 304.392
• Hs Code.: 2933990090
• European Community (EC) Number: 255-214-9
• UNII: NH0HPL3U1T
• DSSTox Substance ID: DTXSID3046956
• Nikkaji Number: J16.874B
• Wikipedia: Tracazolate
• Wikidata: Q7831126
• NCI Thesaurus Code: C152706
• Pharos Ligand ID: X7QU3H69BT89
• ChEMBL ID: CHEMBL84567
• Mol file: 41094-88-6.mol

Synonyms:4-butylamine-1-ethyl-6-methyl-pyrazolo(3,4)pyridine-5-carboxylic acid ethyl ester;ICI 136,753;ICI 136753;tracazolate

Chemical Property of Tracazolate

Chemical Property:

• Vapor Pressure: 3.01E-07mmHg at 25°C
• Melting Point: 73.5-75 °C
• Boiling Point: 419.5°Cat760mmHg
• PKA: 5.01±0.10(Predicted)
• Flash Point: 207.5°C
• PSA: 69.04000
• Density: 1.17g/cm³
• LogP: 3.22130
• Storage Temp.: Desiccate at RT
• Solubility.: 0.1 M HCl: soluble
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 304.18992602
• Heavy Atom Count: 22
• Complexity: 366

Purity/Quality:

98%Min ^*data from raw suppliers

Tracazolate hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC
• Uses: Tracazolate Hydrochloride is a useful intermediate and pharmacological compound.

Technology Process of Tracazolate

There total 5 articles about Tracazolate 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: 73.0%

N-butylamine (109-73-9,85404-21-3) + 4-chloro-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester (41095-07-2) → tracazolate (41094-88-6)

Guidance literature:

In ethanol;

DOI:10.1021/jm00132a011

Reference yield:

diethyl acetylmalonate (570-08-1) → tracazolate (41094-88-6)

Guidance literature:

Multi-step reaction with 3 steps

1: polyphosphoric acid / 120 °C

2: POCl₃ / Heating

3: 73 percent / ethanol

With PPA; trichlorophosphate; In ethanol;

DOI:10.1021/jm00132a011

Reference yield:

1-ethyl-6-methyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester (41095-06-1) → tracazolate (41094-88-6)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃ / Heating

2: 73 percent / ethanol

With trichlorophosphate; In ethanol;

DOI:10.1021/jm00132a011

upstream raw materials:

N-butylamine

4-chloro-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester

diethyl acetylmalonate

1-ethyl-6-methyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester

Refernces

• 1、 -. "Molecular target of neurotoxicity". . . Retrieved 2008/06/13.