Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Base Information

• Chemical Name: Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
• CAS No.: 885950-26-5
• Molecular Formula: C₁₃H₁₄FN₃O₂
• Molecular Weight: 263.271
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID201146609
• Mol file: 885950-26-5.mol

Synonyms:Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate;885950-26-5;ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate;SCHEMBL15937175;DTXSID201146609;MFCD06797391;AKOS005072916;CS-0363553;H-32003;Ethyl1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Chemical Property of Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Chemical Property:

• Melting Point: 95
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 263.10700486
• Heavy Atom Count: 19
• Complexity: 308

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1=C(N(N=N1)CC2=CC=C(C=C2)F)C

Technology Process of Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

There total 1 articles about Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate 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:

Ethyl 2-butynoate (4341-76-8) + 4-fluorobenzyl azide (159979-96-1) → ethyl 1-(4-fluorobenzyl)-4-methyl-1H-1,2,3-triazole-5-carboxylate (1352049-11-6) + ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate (885950-26-5)

Guidance literature:

In [D₃]acetonitrile; at 80 ℃; Temperature; Kinetics;

DOI:10.1021/jo201434w

Reference yield: 56.0%

ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate (885950-26-5) → 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid (885950-27-6)

Guidance literature:

ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate; With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20 ℃; for 16h;

With hydrogenchloride; In water;

Reference yield:

ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate (885950-26-5) → (2R,3S)-4-amino-3-(2-(5-(1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl)-1-oxo-2,5-diazaspiro[3.4]octan-2-yl)acetamido)-4-oxobutan-2-yl acetate

Guidance literature:

Multi-step reaction with 3 steps

1: lithium hydroxide monohydrate / water; tetrahydrofuran / 16 h / 20 °C

2: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 2 h / 0 - 20 °C

3: N-ethyl-N,N-diisopropylamine / dichloromethane / 8 h / 0 - 20 °C

With oxalyl dichloride; lithium hydroxide monohydrate; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; In tetrahydrofuran; dichloromethane; water;

upstream raw materials:

Ethyl 2-butynoate

4-fluorobenzyl azide

Downstream raw materials:

1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

C₁₁H₉ClFN₃O

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