1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)-

Base Information

• Chemical Name: 1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)-
• CAS No.: 479400-31-2
• Molecular Formula: C13H14N2OS
• Molecular Weight: 246.333
• DSSTox Substance ID: DTXSID50455122
• Nikkaji Number: J2.276.134J
• Wikidata: Q82276994
• Mol file: 479400-31-2.mol

Synonyms:479400-31-2;1-benzyl-2-(ethylthio)-1H-imidazole-5-carbaldehyde;1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)-;DTXSID50455122;2-(Ethylthio)-3-benzyl-3H-imidazole-4-carbaldehyde

Chemical Property of 1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)-

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 246.08268425
• Heavy Atom Count: 17
• Complexity: 244

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=NC=C(N1CC2=CC=CC=C2)C=O

Technology Process of 1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)-

There total 5 articles about 1H-Imidazole-5-carboxaldehyde, 2-(ethylthio)-1-(phenylmethyl)- 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: 90.0%

2-ethylthio-5-hydroxymethyl-1-phenylmethylimidazole (479400-29-8) → 1-benzyl-2-(ethylsulfanyl)imidazole-5-carbaldehyde (479400-31-2)

Guidance literature:

With manganese(IV) oxide; In chloroform; Heating;

DOI:10.1002/jhet.5570390434

Reference yield:

1-benzyl-2-mercapto-5-hydroxymethyl-imidazole (98412-23-8) → 1-benzyl-2-(ethylsulfanyl)imidazole-5-carbaldehyde (479400-31-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 72 percent / NaOH / methanol; H₂O / 20 °C

2: 90 percent / MnO₂ / CHCl₃ / Heating

With manganese(IV) oxide; sodium hydroxide; In methanol; chloroform; water;

DOI:10.1002/jhet.5570390434

Reference yield:

benzylamine hydrochloride (3287-99-8,39110-74-2,108321-65-9) → 1-benzyl-2-(ethylsulfanyl)imidazole-5-carbaldehyde (479400-31-2)

Guidance literature:

Multi-step reaction with 3 steps

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

2.1: aq. NaOH / methanol / 20 °C

2.2: 78 percent / methanol / 20 °C

3.1: 80 percent / MnO₂ / CHCl₃ / Heating

With manganese(IV) oxide; sodium hydroxide; In methanol; chloroform; acetic acid; butan-1-ol;

upstream raw materials:

2-ethylthio-5-hydroxymethyl-1-phenylmethylimidazole

benzylamine hydrochloride

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

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

Downstream raw materials:

diethyl 1,4-dihydro-2,6,-dimethyl-4-(1-phenylmethyl-2-ethylthio-5-imidazolyl)pyridine-3,5-dicarboxylate

dimethyl 1,4-dihydro-2,6,-dimethyl-4-(1-phenylmethyl-2-ethylthio-5-imidazolyl)pyridine-3,5-dicarboxylate

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