4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide

Base Information

• Chemical Name: 4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide
• CAS No.: 70346-61-1
• Molecular Formula: C9H12N4O2
• Molecular Weight: 208.22
• ChEMBL ID: CHEMBL120036
• DSSTox Substance ID: DTXSID20499437
• Mol file: 70346-61-1.mol

Synonyms:70346-61-1;CHEMBL120036;DTXSID20499437;4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide

Chemical Property of 4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide

Chemical Property:

• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 208.09602564
• Heavy Atom Count: 15
• Complexity: 236

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CO)N=NC1=CC=C(C=C1)C(=O)N

Technology Process of 4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide

There total 2 articles about 4-[(1E)-3-(Hydroxymethyl)-3-methyltriaz-1-en-1-yl]benzamide 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:

C16H16N4O3 (114642-77-2) → C9H12N4O2 (70346-61-1) + benzoic acid (65-85-0,8013-63-6)

Guidance literature:

With morpholine; hydrogenchloride; water; In acetonitrile; at 25 ℃; Rate constant;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 4-aminobenzamide (2835-68-9) + methylamine (74-89-5) → C9H12N4O2 (70346-61-1)

Guidance literature:

With hydrogenchloride; sodium nitrite; Yield given. Multistep reaction; 1.) H₂O, 0 deg C, 1 h, 2.) H₂O, 0 deg C;

DOI:10.1021/jm00369a020

Reference yield: 88.0%

ethanol (64-17-5) + C9H12N4O2 (70346-61-1) → 1-(4'-carboxamidophenyl)-3-ethoxymethyl-3-methyltriazene

Guidance literature:

With hydrogenchloride; for 0.25h;

upstream raw materials:

C₁₆H₁₆N₄O₃

formaldehyd

4-aminobenzamide

methylamine

Downstream raw materials:

1-(4-carbamoylphenyl)-3-methyltriazene