3-(1h-Tetrazol-1-yl)aniline

Base Information

• Chemical Name: 3-(1h-Tetrazol-1-yl)aniline
• CAS No.: 14213-12-8
• Molecular Formula: C7H7N5
• Molecular Weight: 161.166
• Hs Code.: 2933990090
• European Community (EC) Number: 664-214-1
• DSSTox Substance ID: DTXSID30357695
• Wikidata: Q82137719
• Mol file: 14213-12-8.mol

Synonyms:14213-12-8;3-(1h-tetrazol-1-yl)aniline;3-Tetrazol-1-yl-phenylamine;3-(tetrazol-1-yl)aniline;3-(1H-1,2,3,4-tetrazol-1-yl)aniline;MFCD02746183;3-tetrazol-1-ylphenylamine;SCHEMBL1353899;DTXSID30357695;1-(3-aminophenyl)-1H-tetrazole;3-(1H-tetraazol-1-yl)phenylamine;STK519535;[3-(1H-tetrazol-1-yl)phenyl]amine;AKOS000202345;FS-5020;SB76123;SDCCGMLS-0065659.P001;(1,4-dioxan-2-ylmethyl)amine hydrochloride;3-(1H-Tetrazol-1-yl)aniline, AldrichCPR;BB 0218359;FT-0677846;EN300-34289;AB00982105-01;3-(1H-TETRAZOL-1-YL)ANILINEHYDROCHLORIDE;AS-871/40317847;Benzenamine, 3-(1H-1,2,3,4-tetrazol-1-yl)-;F2121-0003

Chemical Property of 3-(1h-Tetrazol-1-yl)aniline

Chemical Property:

• Vapor Pressure: 2.09E-06mmHg at 25°C
• Refractive Index: 1.749
• Boiling Point: 393.7 °C at 760 mmHg
• Flash Point: 191.9 °C
• PSA: 69.62000
• Density: 1.46 g/cm³
• LogP: 0.82570
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.07014524
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

98%Min ^*data from raw suppliers

[3-(1H-Tetrazol-1-yl)phenyl]aminehydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N2C=NN=N2)N
• Uses: [3-(1H-Tetrazol-1-yl)phenyl]amine Hydrochloride is used in the synthesis of 2-methylbenzamide derivatives as Nav1.1 modulators.

Technology Process of 3-(1h-Tetrazol-1-yl)aniline

There total 3 articles about 3-(1h-Tetrazol-1-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: 95.0%

m-phenylenediamine (108-45-2,64554-26-3,76583-20-5) + orthoformic acid triethyl ester (122-51-0) → 3-(tetrazol-1-yl)phenylamine (14213-12-8)

Guidance literature:

With sodium azide; In water; for 2.33333h; Reflux; Green chemistry;

DOI:10.1039/d1ra01164b

Reference yield: 91.0%

1-(3-nitrophenyl)-1H-1,2,3,4-tetrazole (14213-10-6) → 3-(tetrazol-1-yl)phenylamine (14213-12-8)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; for 3h; under 2585.81 Torr;

Reference yield:

3-nitro-aniline (99-09-2) → 3-(tetrazol-1-yl)phenylamine (14213-12-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / sodium azide / acetic acid / 4 h / 95 - 100 °C

2: SnCl₂ / aq. HCl

With sodium azide; tin(ll) chloride; In hydrogenchloride; acetic acid;

DOI:10.1007/BF00476984

upstream raw materials:

1-(3-nitrophenyl)-1H-1,2,3,4-tetrazole

3-nitro-aniline

m-phenylenediamine

orthoformic acid triethyl ester

Downstream raw materials:

N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(1H-tetrazol-1-yl)phenyl]glycinamide

(3-tetrazol-1-yl-phenyl)-hydrazine hydrochloride

3-Tetrazol-1-yl-phenyl-cyanamide

N,N'-m-phenylene-di-carbamonitrile

Refernces

• 1、 Pokhodylo,Matiichuk,Obushak. "Synthesis and transformations of 1-(azidophenyl)-1H-tetrazoles". experimental part. p. 556 - 560. Retrieved 2010/08/20.
• 2、 Gaponik, P. N.,Karavai, V. P.,Davshko, I. E.,Degtyarik, M. M.,Bogatikov, A. N.. "SYNTHESIS AND PROPERTIES OF PHENYLENEBIS-1H-TETRAZOLES". . p. 1274 - 1278. Retrieved 2007/10/02.