[1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol

Base Information

• Chemical Name: [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol
• CAS No.: 338414-90-7
• Molecular Formula: C12H14 N2 O S
• Molecular Weight: 234.322
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID40383708
• Wikidata: Q82175496
• ChEMBL ID: CHEMBL1412532
• Mol file: 338414-90-7.mol

Synonyms:338414-90-7;[1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol;1-Benzyl-5-hydroxymethyl-2-methylthio-1H-imidazole;(3-benzyl-2-methylsulfanylimidazol-4-yl)methanol;[1-benzyl-2-(methylthio)-1H-imidazol-5-yl]methanol;(1-Benzyl-2-(methylthio)-1H-imidazol-5-yl)methanol;Bionet2_000373;MLS000718855;CHEMBL1412532;DTXSID40383708;CHEBI:194615;HMS1365A21;HMS2726O13;MFCD01568343;AKOS000588348;3M-507S;CCG-190653;SDCCGMLS-0066075.P001;SMR000291123;CS-0207315;(3-benzyl-2-methylsulanylimidazol-4-yl)methanol;A875183;J-502715;[1-benzyl-2-(methylsulfanyl)-1h-imidazole-5-yl]methanol;[1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol, AldrichCPR

Chemical Property of [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol

Chemical Property:

• Vapor Pressure: 2.28E-09mmHg at 25°C
• Melting Point: 109 °C
• Refractive Index: 1.616
• Boiling Point: 463°Cat760mmHg
• Flash Point: 233.8°C
• PSA: 63.35000
• Density: 1.2g/cm³
• LogP: 2.14560
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 234.08268425
• Heavy Atom Count: 16
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

[1-Benzyl-2-(methylthio)-1H-imidazol-5-yl]methanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NC=C(N1CC2=CC=CC=C2)CO

Technology Process of [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol

There total 4 articles about [1-benzyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methanol 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: 78.0%

1-benzyl-2-mercapto-5-hydroxymethyl-imidazole (98412-23-8) + methyl iodide (74-88-4) → 5-hydroxymethyl-2-methylthio-1-phenylmethylimidazole (338414-90-7)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃;

DOI:10.1002/jhet.5570390434

Reference yield: 75.0%

5-hydroxymethyl-1-phenylmethylimidazoline-2(3H)-thione (98412-23-8) + methyl iodide (74-88-4) → 5-hydroxymethyl-2-methylthio-1-phenylmethylimidazole (338414-90-7)

Guidance literature:

5-hydroxymethyl-1-phenylmethylimidazoline-2(3H)-thione; With sodium hydroxide; In methanol; at 20 ℃; for 0.166667h;

methyl iodide; In methanol; at 20 ℃;

Reference yield:

benzylamine hydrochloride (3287-99-8,39110-74-2,108321-65-9) → 5-hydroxymethyl-2-methylthio-1-phenylmethylimidazole (338414-90-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 89 percent / acetic acid; butan-1-ol / 70 h

2.1: aq. NaOH / methanol / 0.17 h / 20 °C

2.2: 75 percent / methanol / 20 °C

With sodium hydroxide; In methanol; acetic acid; butan-1-ol;

upstream raw materials:

1-benzyl-2-mercapto-5-hydroxymethyl-imidazole

methyl iodide

5-hydroxymethyl-1-phenylmethylimidazoline-2(3H)-thione

benzylamine hydrochloride

Downstream raw materials:

1-benzyl-2-(methylsulfanyl)imidazole-5-carbaldehyde

1-benzyl-2-methylsulfanylimidazole-5-carboxylic acid methyl ester

1-benzyl-2-(methylsulfanyl)imidazole-5-carboxylic acid

1-benzyl-2-methylsulfanylimidazole-5-carboxylic acid hydrazide