2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic Acid

Base Information

• Chemical Name: 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic Acid
• CAS No.: 27349-43-5
• Molecular Formula: C10H8N2O3
• Molecular Weight: 204.185
• DSSTox Substance ID: DTXSID801279791
• ChEMBL ID: CHEMBL448588
• Mol file: 27349-43-5.mol

Synonyms:2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic Acid;27349-43-5;2-(3-phenyl-1,2,4-oxadiazol-5-yl)aceticacid;3-phenyl-1,2,4-oxadiazole-5-acetic acid;1,2,4-Oxadiazole-5-acetic acid, 3-phenyl-;CHEMBL448588;SCHEMBL4611029;(3-PHENYL-[1,2,4]OXADIAZOL-5-YL)-ACETIC ACID;FTUATJKDOQCWME-UHFFFAOYSA-N;DTXSID801279791;CBA34943;STK312634;AKOS000310154;BB 0248338;CS-0235727;(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid;EN300-1603159

Chemical Property of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic Acid

Chemical Property:

• Melting Point: 155 - 156 °C (toluene)
• PSA: 76.22000
• LogP: 1.36370
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 204.05349212
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

99% ^*data from raw suppliers

2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

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

Technology Process of 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic Acid

There total 3 articles about 2-(3-phenyl-1,2,4-oxadiazol-5-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: 82.0%

(3-phenyl[1,2,4]oxadiazol-5-yl)acetic acid ethyl ester (13715-47-4) → 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid (27349-43-5)

Guidance literature:

With sodium hydroxide; water; at 110 ℃; for 1h;

DOI:10.1021/jm701613h

Reference yield:

N-hydroxybenzenecarboximidamide (613-92-3) → 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid (27349-43-5)

Guidance literature:

Multi-step reaction with 2 steps

1: Heating

2: (i) nBuLi, hexane, THF, (ii) /BRN= 1900390/

DOI:10.1139/v70-334

Reference yield:

5-methyl-3-phenyl-1,2,4-oxadiazole (1198-98-7) + carbon dioxide (124-38-9,18923-20-1) → 2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid (27349-43-5)

Guidance literature:

Multistep reaction; (i) nBuLi, hexane, THF, (ii) /BRN= 1900390/;

DOI:10.1139/v70-334

upstream raw materials:

5-methyl-3-phenyl-1,2,4-oxadiazole

carbon dioxide

N-hydroxybenzenecarboximidamide

(3-phenyl[1,2,4]oxadiazol-5-yl)acetic acid ethyl ester

Downstream raw materials:

C₁₅H₁₈N₄O₄

N,N-di-n-pentyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetamide

N,N-di-n-butyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetamide

2-(3-phenyl-1,2,4-oxadiazol-5-yl)-N,N-di-n-propylacetamide

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