3-(1H-pyrazol-1-ylmethyl)aniline

Base Information

• Chemical Name: 3-(1H-pyrazol-1-ylmethyl)aniline
• CAS No.: 892502-09-9
• Molecular Formula: C10 H11 N3
• Molecular Weight: 173.2179
• Hs Code.: 2933199090
• European Community (EC) Number: 842-772-9
• DSSTox Substance ID: DTXSID90424498
• Wikidata: Q82237098
• Mol file: 892502-09-9.mol

Synonyms:3-(1H-pyrazol-1-ylmethyl)aniline;892502-09-9;3-[(1-Pyrazolyl)methyl]aniline;3-(pyrazol-1-ylmethyl)aniline;3-((1h-pyrazol-1-yl)methyl)aniline;3-Pyrazol-1-ylmethyl-phenylamine;MFCD03422525;3-[(1H-pyrazol-1-yl)methyl]aniline;[3-(1h-pyrazol-1-ylmethyl)phenyl]amine;SCHEMBL1851019;DTXSID90424498;JGTYTUGTENJXBY-UHFFFAOYSA-N;AC7142;STK312335;AKOS000156907;3-(1H-Pyrazol-1-ylmethyl)aniline,97%;AS-60896;SY028811;BB 0241886;CS-0246668;FT-0645027;EN300-33656;A917246;F2169-0884;Z285163620

Chemical Property of 3-(1H-pyrazol-1-ylmethyl)aniline

Chemical Property:

• Vapor Pressure: 1.26E-05mmHg at 25°C
• Boiling Point: 368.6°C at 760 mmHg
• PKA: 4.37±0.10(Predicted)
• Flash Point: 176.7°C
• PSA: 43.84000
• Density: 1.16g/cm³
• LogP: 2.09480
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 173.095297364
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N)CN2C=CC=N2

Technology Process of 3-(1H-pyrazol-1-ylmethyl)aniline

There total 2 articles about 3-(1H-pyrazol-1-ylmethyl)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:

1-(3-Nitro-benzyl)-1H-pyrazole (1026901-09-6) → 3-(1H-pyrazol-1-ylmethyl)aniline (892502-09-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate;

DOI:10.1021/jm980072p

Reference yield:

1-bromomethyl-3-nitrobenzene (3958-57-4) → 3-(1H-pyrazol-1-ylmethyl)aniline (892502-09-9)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / 2 h / Heating

2: H₂ / 10percent Pd/C / ethyl acetate

With hydrogen; palladium on activated charcoal; In ethyl acetate; toluene;

DOI:10.1021/jm980072p

Reference yield:

6-[(cyclopropylmethyl)(propyl)amino]pyrimidine-4-carboxylic acid (1114592-17-4) + 3-(1H-pyrazol-1-ylmethyl)aniline (892502-09-9) → 6-[(cyclopropylmethyl)(propyl)amino]-N-[3-(1H-pyrazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide (1114591-86-4)

Guidance literature:

6-[(cyclopropylmethyl)(propyl)amino]pyrimidine-4-carboxylic acid; With diisopropylamine; methyl chloroformate; In dichloromethane; at 0 ℃; for 0.25h;

3-(1H-pyrazol-1-ylmethyl)aniline; In dichloromethane; for 72h;

upstream raw materials:

1-(3-Nitro-benzyl)-1H-pyrazole

1-bromomethyl-3-nitrobenzene

Downstream raw materials:

6-tert-Butyl-8-isocyanato-4-oxo-4H-chromene-2-carboxylic acid (3-pyrazol-1-ylmethyl-phenyl)-amide

6-[(cyclopropylmethyl)(propyl)amino]-N-[3-(1H-pyrazol-1-ylmethyl)phenyl]pyrimidine-4-carboxamide

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