(5-phenyl-2H-tetrazol-2-yl)acetic acid

Base Information

• Chemical Name: (5-phenyl-2H-tetrazol-2-yl)acetic acid
• CAS No.: 21743-68-0
• Molecular Formula: C9H8 N4 O2
• Molecular Weight: 204.188
• Hs Code.: 2933990090
• European Community (EC) Number: 821-039-7
• DSSTox Substance ID: DTXSID60360177
• Wikidata: Q82141785
• ChEMBL ID: CHEMBL291283
• Mol file: 21743-68-0.mol

Synonyms:21743-68-0;(5-phenyl-2H-tetrazol-2-yl)acetic acid;2-(5-phenyltetrazol-2-yl)acetic acid;2H-Tetrazole-2-aceticacid, 5-phenyl-;2-(5-Phenyl-2H-tetrazol-2-yl)acetic acid;MFCD00269327;2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetic acid;(5-Phenyl-tetrazol-2-yl)-acetic acid;5-Phenyl-2H-tetrazole-2-acetic acid;2H-Tetrazole-2-acetic acid, 5-phenyl-;ChemDiv3_011306;Oprea1_405789;Oprea1_642089;CHEMBL291283;SCHEMBL4024534;5-phenyltetrazol-2-ylacetic acid;DTXSID60360177;HXVZLHXCUVJOAQ-UHFFFAOYSA-N;HMS1505B20;STK347799;AKOS000122356;CCG-142811;IDI1_028864;(5-phenyl-2H-tetraazol-2-yl)acetic acid;2-(5-Phenyl-2H-tetrazol-2-yl)aceticacid;CS-0220982;EN300-08065;BRD-K54022130-001-02-3;Z56813259

Chemical Property of (5-phenyl-2H-tetrazol-2-yl)acetic acid

Chemical Property:

• Vapor Pressure: 3.42E-09mmHg at 25°C
• Boiling Point: 458.3°Cat760mmHg
• Flash Point: 230.9°C
• PSA: 80.90000
• Density: g/cm³
• LogP: 0.42470
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.06472551
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

98%min ^*data from raw suppliers

(5-Phenyl-2H-tetraazol-2-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NN(N=N2)CC(=O)O

Technology Process of (5-phenyl-2H-tetrazol-2-yl)acetic acid

There total 7 articles about (5-phenyl-2H-tetrazol-2-yl)acetic 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: 93.0%

5-phenyltetrazol-2-ylethanoic acid amide (25468-24-0) → 5-phenyl-2H-tetrazolylacetic acid (21743-68-0)

Guidance literature:

With sodium hydroxide; for 3h; Heating;

DOI:10.1023/A:1020933900167

Reference yield: 88.0%

5-phenyl-2-tetrazolylacetic acid ethyl ester (21054-65-9) → 5-phenyl-2H-tetrazolylacetic acid (21743-68-0)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2019.01.027

Reference yield:

benzonitrile (100-47-0) → 5-phenyl-2H-tetrazolylacetic acid (21743-68-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 89 percent / NaN₃, NH₄Cl / dimethylformamide / 17 h / Heating

2: 1.) EtONa / 1.) EtOH, reflux, 2.) EtOH, reflux, 16 h

3: 75 percent / aq. NaOH / 4 h / Heating

With sodium hydroxide; sodium azide; sodium ethanolate; ammonium chloride; In N,N-dimethyl-formamide;

DOI:10.1021/jm00378a007

upstream raw materials:

5-phenyl-2-tetrazolylacetic acid ethyl ester

5-phenyltetrazol-2-ylethanoic acid amide

5-Phenyl-1H-tetrazole

benzonitrile

Downstream raw materials:

2-(5-phenyl-2H-tetrazol-2-yl)acetic acid chloride

5-phenyltetrazol-2-ylacetic acid piperidide

5-phenyltetrazol-2-ylacetic acid bis(2-cyanoethyl)amide

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