5-Ethyl-1-methyl-1h-tetrazole

Base Information

• Chemical Name: 5-Ethyl-1-methyl-1h-tetrazole
• CAS No.: 90329-50-3
• Molecular Formula: C₄H₈N₄
• Molecular Weight: 112.134
• NSC Number: 138021
• DSSTox Substance ID: DTXSID80300651
• Nikkaji Number: J529.087B
• Wikidata: Q82043899
• Mol file: 90329-50-3.mol

Synonyms:5-ethyl-1-methyl-1h-tetrazole;90329-50-3;5-ethyl-1-methyltetrazole;5-ethyl-1-methyl-1,2,3,4-tetrazole;5-ethyl-1-methyl-1H-1,2,3,4-tetrazole;NSC138021;1-methyl-5-ethyltetrazole;SCHEMBL442431;DTXSID80300651;WYXQDGGJZMWJOX-UHFFFAOYSA-N;MFCD00190184;AKOS006240476;NSC-138021;FT-0642162

Chemical Property of 5-Ethyl-1-methyl-1h-tetrazole

Chemical Property:

• Vapor Pressure: 0.00829mmHg at 25°C
• Melting Point: 11-12 °C
• Boiling Point: 267.1°Cat760mmHg
• PKA: 1.23±0.10(Predicted)
• Flash Point: 115.4°C
• PSA: 43.60000
• Density: 1.22g/cm³
• LogP: -0.22750
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 112.074896272
• Heavy Atom Count: 8
• Complexity: 74.4

Purity/Quality:

99% ^*data from raw suppliers

5-ETHYL-1-METHYL-1,2,3,4-TETRAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=NN=NN1C

Technology Process of 5-Ethyl-1-methyl-1h-tetrazole

There total 5 articles about 5-Ethyl-1-methyl-1h-tetrazole 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: 79.0%

C4H8N(1+)*FO3S(1-) (107574-63-0) → 5-ethyl-1-methyl-1H-tetrazole (90329-50-3)

Guidance literature:

With sodium azide; In acetonitrile; for 3h;

Reference yield: 16.0%

5-ethyl-1H-1,2,3,4-tetrazole (16687-59-5) + methyl iodide (74-88-4) → 5-ethyl-1-methyl-1H-tetrazole (90329-50-3) + 5-ethyl-2-methyl-2H-tetrazole (148279-19-0)

Guidance literature:

With potassium carbonate; In acetonitrile; for 18h; Ambient temperature;

DOI:10.1021/jo00058a061

Reference yield:

1,5-dimethyl-1H-tetrazole (5144-11-6) + methyl iodide (74-88-4) → 5-ethyl-1-methyl-1H-tetrazole (90329-50-3)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction; 1.) THF, hexane, -78 deg C, 30 min, 2.) -78 deg C, 30 min;

DOI:10.1021/jm00173a013

upstream raw materials:

5-ethyl-1H-1,2,3,4-tetrazole

methyl iodide

1,5-dimethyl-1H-tetrazole

C₄H₈N⁽¹⁺⁾*FO₃S^(1-)

Downstream raw materials:

1,1-bis(4-fluorophenyl)-2-(1-methyl-1H-tetrazol-5-yl)propanol

5-Ethyl-4-methyl-1-(2-oxo-2-phenyl-ethyl)-4H-tetrazol-1-ium; bromide

Refernces

• 1、 Sit,Parker,Motoc,Han,Balasubramanian,Catt,Brown,Harte,Thompson,Wright. "Synthesis, biological profile, and quantitative structure - Activity relationship of a series of novel 3-hydroxy-3-methylglutaryl coenzyme A reductase inhibitors". . p. 2982 - 2999. Retrieved 2007/10/02.
• 2、 -. "Intermediates for the preparation of antihypercholesterolemic tetrazole compounds". . . Retrieved 2008/06/13.