4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol

Base Information

• Chemical Name: 4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol
• CAS No.: 87540-29-2
• Molecular Formula: C19H17N5O
• Molecular Weight: 331.377
• DSSTox Substance ID: DTXSID101007620
• Wikidata: Q83003735
• ChEMBL ID: CHEMBL13897

Synonyms:BRN 6437214;4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol;Phenol, 4-(6-(1-pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)-;87540-29-2;CHEMBL13897;SCHEMBL10664705;DTXSID101007620;LS-105109;4-[6-(Pyrrolidin-1-yl)[1,2,4]triazolo[3,4-a]phthalazin-3(2H)-ylidene]cyclohexa-2,5-dien-1-one

Chemical Property of 4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol

Chemical Property:

• Vapor Pressure: 2.36E-09mmHg at 25°C
• Boiling Point: 479.5°Cat760mmHg
• Flash Point: 243.8°C
• Density: 1.44g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 331.14331018
• Heavy Atom Count: 25
• Complexity: 463

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)C2=NN3C(=NN=C3C4=CC=CC=C42)C5=CC=C(C=C5)O

Technology Process of 4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol

There total 4 articles about 4-(6-(1-Pyrrolidinyl)-1,2,4-triazolo(3,4-a)phthalazin-3-yl)phenol 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: 91.0%

pyrrolidine (123-75-1) + 4-(6-Chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-phenol (113628-63-0) → 3-(4-hydroxyphenyl)-6-(1-pyrrolidinyl)-1,2,4triazolo[3,4-a]phthalazine (87540-29-2)

Guidance literature:

With hydrogenchloride; potassium iodide; In ethanol; at 100 ℃; for 8h;

DOI:10.1021/jm00401a010

Reference yield:

4-acetoxybenzoyl chloride (27914-73-4) → 3-(4-hydroxyphenyl)-6-(1-pyrrolidinyl)-1,2,4triazolo[3,4-a]phthalazine (87540-29-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / Et₃N / dioxane / 5 h / Heating

2: 80 percent / OH^-

3: 91 percent / KI, HCl / ethanol / 8 h / 100 °C

With hydrogenchloride; hydroxide; triethylamine; potassium iodide; In 1,4-dioxane; ethanol;

DOI:10.1021/jm00401a010

Reference yield:

1-chloro-4-hydrazinophthalazine (51935-42-3,59275-72-8) → 3-(4-hydroxyphenyl)-6-(1-pyrrolidinyl)-1,2,4triazolo[3,4-a]phthalazine (87540-29-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / Et₃N / dioxane / 5 h / Heating

2: 80 percent / OH^-

3: 91 percent / KI, HCl / ethanol / 8 h / 100 °C

With hydrogenchloride; hydroxide; triethylamine; potassium iodide; In 1,4-dioxane; ethanol;

DOI:10.1021/jm00401a010

upstream raw materials:

pyrrolidine

4-(6-Chloro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-phenol

4-acetoxybenzoyl chloride

1-chloro-4-hydrazinophthalazine

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