2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate

Base Information

• Chemical Name: 2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate
• CAS No.: 26090-29-9
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.637
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID70275420
• Wikidata: Q82005369
• Mol file: 26090-29-9.mol

Synonyms:26090-29-9;2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate;N-Diethylaminoethyl-p-[2-(-n-octyloxy)-benzoyl]aminobenzoate;Otilonium Bromide ITS-1;2-(diethylamino)ethyl 4-[(2-octoxybenzoyl)amino]benzoate;EC 692-852-0;Benzoic acid, 4-[[2-(octyloxy)benzoyl]amino]-, 2-(diethylamino)ethyl ester;2-(DIETHYLAMINO)ETHYL 4-[2-(OCTYLOXY)BENZAMIDO]BENZOATE;DTXSID70275420;AKOS015999663;FT-0666736;2-(Diethylamino)ethyl4-(2-(octyloxy)benzamido)benzoate

Chemical Property of 2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate

Chemical Property:

• Melting Point: 41-42°C
• Boiling Point: 540.9±45.0 °C(Predicted)
• PKA: 13.06±0.70(Predicted)
• PSA: 67.87000
• Density: 1.075±0.06 g/cm3(Predicted)
• LogP: 6.24980
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 468.29880776
• Heavy Atom Count: 34
• Complexity: 559

Purity/Quality:

99.9% ^*data from raw suppliers

N-Diethylaminoethyl-p-[2-(-n-octyloxy)-benzoyl]aminobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC
• Uses: N-Diethylaminoethyl-p-[2-(-n-octyloxy)-benzoyl]aminobenzoate (cas# 26090-29-9) is a derivative of Otilonium Bromide.

Technology Process of 2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate

There total 9 articles about 2-(Diethylamino)ethyl 4-(2-(octyloxy)benzamido)benzoate 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:

octyloxybenzoic acid chloride (54090-39-0) + Procaine (59-46-1,91484-72-9) → 4-(2-Octyloxy-benzoylamino)-benzoic acid 2-diethylamino-ethyl ester (26090-29-9)

Guidance literature:

With triethylamine; In dichloromethane; Inert atmosphere;

Reference yield:

methyl salicylate (119-36-8,8024-54-2) → 4-(2-Octyloxy-benzoylamino)-benzoic acid 2-diethylamino-ethyl ester (26090-29-9)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / acetonitrile / 85 °C / Sealed tube; Inert atmosphere

2: sodium hydroxide / methanol; tetrahydrofuran; water / 20 - 85 °C

3: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere

4: triethylamine / dichloromethane / Inert atmosphere

With thionyl chloride; potassium carbonate; triethylamine; N,N-dimethyl-formamide; sodium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water; acetonitrile;

Reference yield:

1-bromo-octane (111-83-1) → 4-(2-Octyloxy-benzoylamino)-benzoic acid 2-diethylamino-ethyl ester (26090-29-9)

Guidance literature:

Multi-step reaction with 4 steps

1: potassium carbonate / acetonitrile / 85 °C / Sealed tube; Inert atmosphere

2: sodium hydroxide / methanol; tetrahydrofuran; water / 20 - 85 °C

3: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere

4: triethylamine / dichloromethane / Inert atmosphere

With thionyl chloride; potassium carbonate; triethylamine; N,N-dimethyl-formamide; sodium hydroxide; In tetrahydrofuran; methanol; dichloromethane; water; acetonitrile;

upstream raw materials:

methyl salicylate

1-bromo-octane

2-(Diethylamino)ethanol

4-nitro-benzoyl chloride

Downstream raw materials:

otilonium bromide

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