4-(1H-1,2,4-triazol-1-yl)butanoic acid

Base Information

• Chemical Name: 4-(1H-1,2,4-triazol-1-yl)butanoic acid
• CAS No.: 158147-52-5
• Molecular Formula: C₆H₉N₃O₂
• Molecular Weight: 155.156
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60390116
• Wikidata: Q82186547
• Mol file: 158147-52-5.mol

Synonyms:4-(1H-1,2,4-triazol-1-yl)butanoic acid;158147-52-5;4-(1,2,4-triazol-1-yl)butanoic acid;4-[1,2,4]Triazol-1-yl-butyric acid;4-(1,2,4-triazol-1-yl)butyric acid;1H-1,2,4-Triazole-1-butanoic acid;EC-000.1980;SCHEMBL1782461;DTXSID60390116;CHXJINAQOAKBSQ-UHFFFAOYSA-N;1H-1,2,4-Triazole-1-butanoicacid;BBL012823;MFCD06801317;STK694387;AKOS000156227;AB30009;AC-14372;VS-03536;4-(1H-1,2,4-triazol-1-yl)butanoicacid;4-(1H-1,2,4-Triazol-1-yl)butyric acid;CS-0249259;FT-0643541;EN300-42919;A809902;F3386-2237;Z285049640

Chemical Property of 4-(1H-1,2,4-triazol-1-yl)butanoic acid

Chemical Property:

• Vapor Pressure: 7.84E-07mmHg at 25°C
• Refractive Index: 1.599
• Boiling Point: 391.5 °C at 760 mmHg
• Flash Point: 190.6 °C
• PSA: 68.01000
• Density: 1.34 g/cm³
• LogP: 0.14290
• Storage Temp.: 2-8°C
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 155.069476538
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

98%min ^*data from raw suppliers

4-(1H-1,2,4-Triazol-1-yl)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN(C=N1)CCCC(=O)O

Technology Process of 4-(1H-1,2,4-triazol-1-yl)butanoic acid

There total 5 articles about 4-(1H-1,2,4-triazol-1-yl)butanoic acid 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%

ethyl 4-(1,2,4-triazol-1-yl)butyrate → 4-(1,2,4-triazol-1-yl)butyric acid (158147-52-5)

Guidance literature:

ethyl 4-(1,2,4-triazol-1-yl)butyrate; With hydrogenchloride; at 100 ℃; for 2h;

With sodium acetate; In water; Further stages.;

DOI:10.1007/s10593-007-0124-8

Reference yield: 61.0%

4-(1,2,4-triazol-1-yl)butyric acid benzyl ester (158147-50-3) → 4-(1,2,4-triazol-1-yl)butyric acid (158147-52-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; under 760 Torr; Ambient temperature;

DOI:10.1021/jm9509408

Reference yield:

1H-imidazole-1-butanoic acid (72338-58-0) + 4-(1,2,4-triazol-1-yl)butyric acid benzyl ester (158147-50-3) → 4-(1,2,4-triazol-1-yl)butyric acid (158147-52-5)

Guidance literature:

upstream raw materials:

4-(1,2,4-triazol-1-yl)butyric acid benzyl ester

1,2,4-Triazole

4-butanolide

1H-imidazole-1-butanoic acid

Refernces

• 1、 -. "Pharmaceutical composition containing quinoline or quinazoline derivatives". . . Retrieved 2008/06/13.
• 2、 Baba, Atsuo,Kawamura, Noriaki,Makino, Haruhiko,Ohta, Yoshikazu,Taketomi, Shigehisa,Sohda, Takashi. "Studies on disease-modifying antirheumatic drugs: Synthesis of novel quinoline and quinazoline derivatives and their anti-inflammatory effect". . p. 5176 - 5182. Retrieved 2007/10/03.