Benzoic acid diallylcarbamoylmethyl ester

Base Information

• Chemical Name: Benzoic acid diallylcarbamoylmethyl ester
• CAS No.: 106231-58-7
• Molecular Formula: C₁₅H₁₇NO₃
• Molecular Weight: 259.305
• ChEMBL ID: CHEMBL138402
• DSSTox Substance ID: DTXSID60872109
• Nikkaji Number: J1.553.303J
• Mol file: 106231-58-7.mol

Synonyms:106231-58-7;CHEMBL138402;DTXSID60872109;2-(Diallylamino)-2-oxoethyl benzoate;Benzoic acid diallylcarbamoylmethyl ester

Chemical Property of Benzoic acid diallylcarbamoylmethyl ester

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 259.12084340
• Heavy Atom Count: 19
• Complexity: 322

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=CCN(CC=C)C(=O)COC(=O)C1=CC=CC=C1

Technology Process of Benzoic acid diallylcarbamoylmethyl ester

There total 5 articles about Benzoic acid diallylcarbamoylmethyl ester 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: 75.0%

2-benzoyloxyacetyl chloride (54150-57-1) + diallylamine (124-02-7) → 2-(benzoyloxy)-N,N-diallylacetamide (106231-58-7)

Guidance literature:

In benzene; for 1.5h; Ambient temperature;

DOI:10.1002/jps.2600770402

Reference yield:

benzoyloxyacetic acid (614-44-8) → 2-(benzoyloxy)-N,N-diallylacetamide (106231-58-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / SOCl₂ / 3 h / Heating

2: 75 percent / benzene / 1.5 h / Ambient temperature

With thionyl chloride; In benzene;

DOI:10.1002/jps.2600770402

Reference yield:

sodium benzoate (532-32-1) → 2-(benzoyloxy)-N,N-diallylacetamide (106231-58-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 90 percent / NaI / H₂O / 6 h / 90 °C

2: 80 percent / aq. HCl / 0.17 h / 75 °C

3: 88 percent / SOCl₂ / 3 h / Heating

4: 75 percent / benzene / 1.5 h / Ambient temperature

With hydrogenchloride; thionyl chloride; sodium iodide; In water; benzene;

DOI:10.1002/jps.2600770402

upstream raw materials:

allidochlor

benzoic acid

2-benzoyloxyacetyl chloride

diallylamine

Downstream raw materials:

benzoic acid