2-(1H-Pyrazol-3-yl)aniline

Base Information

• Chemical Name: 2-(1H-Pyrazol-3-yl)aniline
• CAS No.: 111562-32-4
• Molecular Formula: C9H9N3
• Molecular Weight: 159.191
• Hs Code.: 2933199090
• European Community (EC) Number: 691-521-8
• NSC Number: 85418
• DSSTox Substance ID: DTXSID00292766
• Nikkaji Number: J2.726.478F,J2.737.814E
• Wikidata: Q72503593
• ChEMBL ID: CHEMBL1873974
• Mol file: 111562-32-4.mol

Synonyms:2-(1H-Pyrazol-3-yl)aniline;111562-32-4;2-(1H-pyrazol-5-yl)aniline;NSC85418;MLS002694632;Benzenamine, 2-(1H-pyrazol-3-yl)-;(aminophenyl)pyrazole;5-(2-Aminophenyl)pyrazole;SCHEMBL1857660;CHEMBL1873974;DTXSID00292766;2-(1H-Pyrazol-3-yl)phenylamine;BUTTPARK 32\09-93;NRSKRRKWPPDKNI-UHFFFAOYSA-N;HMS3087I13;2-(1h-pyrazol-3-yl)-phenylamine;AMY20776;CCG-40559;MFCD09035164;NSC-85418;AKOS004123294;AKOS006228703;AS-58818;SMR001560557;CS-0137349;FT-0740096;P1902;EN300-269169;T71597;Z336080866

Chemical Property of 2-(1H-Pyrazol-3-yl)aniline

Chemical Property:

• Melting Point: 129°C(lit.)
• Boiling Point: 392.5±17.0 °C(Predicted)
• PKA: 13.09±0.10(Predicted)
• PSA: 54.70000
• Density: 1.238±0.06 g/cm3(Predicted)
• LogP: 2.24010
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 159.079647300
• Heavy Atom Count: 12
• Complexity: 149

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(1H-Pyrazol-3-yl)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=CC=NN2)N

Technology Process of 2-(1H-Pyrazol-3-yl)aniline

There total 14 articles about 2-(1H-Pyrazol-3-yl)aniline 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: 98.0%

5-(2-nitrophenyl)-1H-pyrazole (59844-05-2) → 5-(2-aminophenyl)-1H-pyrazole (111562-32-4)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In ethanol; at 50 ℃; for 24h;

Reference yield: 85.0%

quinolin-4-ol (611-36-9) → 5-(2-aminophenyl)-1H-pyrazole (111562-32-4)

Guidance literature:

With hydrazine hydrochloride; hydrazine hydrate; In ethylene glycol; at 200 ℃; for 1h; Inert atmosphere; Microwave irradiation;

DOI:10.1021/acs.orglett.7b00041

Reference yield:

3-(2-nitrophenyl)-1H-pyrazole (59844-05-2) → 2-(1H-pyrazol-3-yl)aniline (111562-32-4)

Guidance literature:

palladium; In methanol;

upstream raw materials:

4-chloroquinoline

4-hydrazineylquinoline

quinolin-4-ol

hydrazine hydrate

Downstream raw materials:

5-Cyano-furan-2-carboxylic acid [2-(1H-pyrazol-3-yl)-phenyl]-amide

Refernces

• 1、 -. "TRIAZOLO- AND PYRAZOLOQUINAZOLINE DERIVATIVES AS PDE10A ENZYME INHIBITOR". Page/Page column 33. . Retrieved 2012/02/02.
• 2、 Ihara, Hideki,Suginome, Michinori. "Easily attachable and detachable ortho-directing agent for arylboronic acids in ruthenium-catalyzed aromatic C-H silylation". supporting information; experimental part. p. 7502 - 7503. Retrieved 2009/10/16.