3-Methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol

Base Information

• Chemical Name: 3-Methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol
• CAS No.: 107680-33-1
• Molecular Formula: C13H17 N3 O2
• Molecular Weight: 247.293
• ChEMBL ID: CHEMBL267083
• DSSTox Substance ID: DTXSID40910492
• Mol file: 107680-33-1.mol

Synonyms:107680-33-1;3-methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol;CHEMBL267083;DTXSID40910492;2,3-Butanediol, 3-methyl-2-phenyl-1-(1H-1,2,4-triazol-1-yl)-;3-Methyl-2-phenyl-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol

Chemical Property of 3-Methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol

Chemical Property:

• Vapor Pressure: 6.35E-10mmHg at 25°C
• Boiling Point: 477.4°C at 760 mmHg
• Flash Point: 242.5°C
• Density: 1.18g/cm³
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 247.132076794
• Heavy Atom Count: 18
• Complexity: 279

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(CN1C=NC=N1)(C2=CC=CC=C2)O)O

Technology Process of 3-Methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol

There total 5 articles about 3-Methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol 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: 11.0%

2-Methyl-1-phenyl-2-trimethylsilanyloxy-propan-1-one (55418-35-4) + 1-<(trimethylsilyl)methyl>-1,2,4-triazole (103817-03-4) → 1,1-dimethyl-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propylene glycol (107680-33-1)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at -15 ℃; for 2h;

DOI:10.1021/jm00389a016

Reference yield:

2-(2,4-Dichloro-phenyl)-1-phenyl-propenone (107238-79-9) → 1,1-dimethyl-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propylene glycol (107680-33-1)

Guidance literature:

Multi-step reaction with 4 steps

1: 10percent aq. NaOH, 30percent aq. H₂O₂ / acetone / 0.5 h / Ambient temperature

2: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h

3: m-CPB

4: 11 percent / t-BuOK / tetrahydrofuran / 2 h / -15 °C

With sodium hydroxide; MCPB; potassium tert-butylate; dihydrogen peroxide; sodium hydride; In tetrahydrofuran; acetone;

DOI:10.1021/jm00389a016

Reference yield:

2-(2,4-dichlorophenyl)-1-phenylethanone (93534-17-9) → 1,1-dimethyl-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propylene glycol (107680-33-1)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic anhydride / 0.25 h / Ambient temperature

2: 10percent aq. NaOH, 30percent aq. H₂O₂ / acetone / 0.5 h / Ambient temperature

3: 1.) NaH / 1.) DMF, RT, 5 min, 2.) DMF, 50 deg C, 17 h

4: m-CPB

5: 11 percent / t-BuOK / tetrahydrofuran / 2 h / -15 °C

With sodium hydroxide; MCPB; potassium tert-butylate; dihydrogen peroxide; sodium hydride; In tetrahydrofuran; acetic anhydride; acetone;

DOI:10.1021/jm00389a016

upstream raw materials:

2-Methyl-1-phenyl-2-trimethylsilanyloxy-propan-1-one

1-<(trimethylsilyl)methyl>-1,2,4-triazole

2-(2,4-Dichloro-phenyl)-1-phenyl-propenone

2-(2,4-dichlorophenyl)-1-phenylethanone