5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

Base Information

• Chemical Name: 5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
• CAS No.: 123217-00-5
• Molecular Formula: C₁₁H₁₃N₃OS
• Molecular Weight: 235.31
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70350665
• Wikidata: Q82126723
• ChEMBL ID: CHEMBL1602474
• Mol file: 123217-00-5.mol

Synonyms:123217-00-5;5-[(2,3-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine;5-((2,3-DIMETHYLPHENOXY)METHYL)-1,3,4-THIADIAZOL-2-AMINE;SMR000146235;Oprea1_480300;Oprea1_704223;MLS000552720;CHEMBL1602474;DTXSID70350665;HMS2298J24;YEA21700;MFCD01346791;STK712031;AKOS001619435;AS-38459;CS-0315232;AG-205/12229441;5-(2,3-Dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine

Chemical Property of 5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

Chemical Property:

• Vapor Pressure: 9.97E-08mmHg at 25°C
• Boiling Point: 433.8oC at 760 mmHg
• Flash Point: 216.1oC
• PSA: 89.27000
• Density: 1.272g/cm3
• LogP: 2.89730
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.07793322
• Heavy Atom Count: 16
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)OCC2=NN=C(S2)N)C

Technology Process of 5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

There total 4 articles about 5-[(2,3-Dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine 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: 49.0%

C11H15N3O2S (1263183-99-8) → 5-(2,3-dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine (123217-00-5)

Guidance literature:

With phosphoric acid; at 120 ℃; for 2h;

DOI:10.1016/j.bmc.2010.11.034

Reference yield:

ethyl [(2,3-dimethylphenyl)oxy]acetate (16861-31-7) → 5-(2,3-dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine (123217-00-5)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / methanol / 1 h / 20 °C

2: ethanol / 4 h / Reflux

3: phosphoric acid / 2 h / 120 °C

With ethanol; phosphoric acid; hydrazine hydrate; In methanol;

DOI:10.1016/j.bmc.2010.11.034

Reference yield:

2,3-Dimethylphenol (526-75-0) → 5-(2,3-dimethyl-phenoxymethyl)-[1,3,4]thiadiazol-2-ylamine (123217-00-5)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / acetone / 8 h / Reflux

2: hydrazine hydrate / methanol / 1 h / 20 °C

3: ethanol / 4 h / Reflux

4: phosphoric acid / 2 h / 120 °C

With ethanol; phosphoric acid; potassium carbonate; hydrazine hydrate; In methanol; acetone;

DOI:10.1016/j.bmc.2010.11.034

upstream raw materials:

C₁₁H₁₅N₃O₂S

2-(2,3-dimethylphenoxy)acetohydrazide

2,3-Dimethylphenol

ethyl [(2,3-dimethylphenyl)oxy]acetate

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