Cetaben

Base Information

• Chemical Name: Cetaben
• CAS No.: 55986-43-1
• Molecular Formula: C23H39 N O2
• Molecular Weight: 361.568
• Hs Code.: 2922499990
• UNII: DTL5W0113X
• DSSTox Substance ID: DTXSID70204558
• Nikkaji Number: J11.093K
• Wikidata: Q27276596
• NCI Thesaurus Code: C73814
• ChEMBL ID: CHEMBL31907
• Mol file: 55986-43-1.mol

Synonyms:4-(hexadecylamino)benzoic acid;4-(hexadecylamino)benzoic acid, monosodum salt;Benzoic acid, 4-(hexadecylamino)-, monosodium salt;cetaben;cetaben, monosodium salt;p-hexadecylaminobenzoate sodium;sodium 4-(hexadecylamino)benzoate;sodium p-hexadecylaminobenzoate

Chemical Property of Cetaben

Chemical Property:

• Vapor Pressure: 5.9E-11mmHg at 25°C
• Boiling Point: 503.4°Cat760mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 258.3°C
• PSA: 49.33000
• Density: 0.979g/cm³
• LogP: 7.35100
• Solubility.: ≤1mg/ml in ethanol;20mg/ml in DMSO;20mg/ml in dimethyl formamide
• XLogP3: 9.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 17
• Exact Mass: 361.298079487
• Heavy Atom Count: 26
• Complexity: 324

Purity/Quality:

97% ^*data from raw suppliers

Cetaben ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCNC1=CC=C(C=C1)C(=O)O

Technology Process of Cetaben

There total 8 articles about Cetaben 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: 95.0%

ethyl 4-(hexadecylamino)benzoate (55791-63-4) → 4-(n-hexadecylamino)benzoic acid (55986-43-1)

Guidance literature:

With potassium hydroxide; In ethanol; for 5h; Heating;

DOI:10.1021/jm00364a009

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + hexadecanyl bromide (112-82-3) → 4-(n-hexadecylamino)benzoic acid (55986-43-1)

Guidance literature:

With hydrogenchloride; potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In ethanol; water;

Reference yield:

4-amino-benzoic acid (150-13-0,159246-81-8,8014-65-1) + hexadecanyl bromide (112-82-3) + tributylhexadecylphosphonium chloride (41272-12-2) → 4-(n-hexadecylamino)benzoic acid (55986-43-1)

Guidance literature:

With hydrogenchloride; potassium hydroxide; In ethanol; benzene;

upstream raw materials:

ethyl 4-(hexadecylamino)benzoate

4-palmitoylamino-benzoic acid ethyl ester

p-aminoethylbenzoate

hexadecanyl bromide

Downstream raw materials:

3-hydroxy-2,2-dimethylpropyl 4-(hexadecylamino)benzoate

2,3-dihydroxypropyl 4-(hexadecylamino)benzoate

p-hexadecylamino-N-(p-nitrophenylsulfonyl)-benzamide

4-(n-hexadecylamino)benzoyl chloride hydrochloride