EtDO-P4

Base Information

• Chemical Name: EtDO-P4
• CAS No.: 245329-78-6
• Molecular Formula: C₃₁H₅₂N₂O₄
• Molecular Weight: 516.765
• DSSTox Substance ID: DTXSID00432741
• Nikkaji Number: J1.524.157H
• Wikidata: Q82246849
• Mol file: 245329-78-6.mol

Synonyms:3',4'-ethylenedioxyphenyl-2-palmitoylamino-3-pyrrolidino-1-propanol;D-EtDO-P4;EtDO-P4

Chemical Property of EtDO-P4

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 684.419°C at 760 mmHg
• PKA: 13.45±0.20(Predicted)
• Flash Point: 367.723°C
• PSA: 71.03000
• Density: 1.05g/cm³
• LogP: 6.88190
• XLogP3: 8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 19
• Exact Mass: 516.39270814
• Heavy Atom Count: 37
• Complexity: 598

Purity/Quality:

99% ^*data from raw suppliers

N-[(1R,2R)-2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-HYDROXY-1-(1-PYRROLIDINYLMETHYL)ETHYL]HEXADECANAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NC(CN1CCCC1)C(C2=CC3=C(C=C2)OCCO3)O
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O

Technology Process of EtDO-P4

There total 11 articles about EtDO-P4 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: 66.0%

palmitic acid N-succinimide ester (14464-31-4) + (1R,2R)-2-amino-1-(2,3-dihydrobenzo[β][1,4]dioxin-6-yl)-3-pyrrolidin-1-yl-propan-1-ol (491833-28-4) → D-threo-1-(3',4'-ethylenedioxy)phenyl-2-palmitoylamino-3-pyrrolidino-1-propanol (245329-78-6)

Guidance literature:

In dichloromethane; at 20 ℃; Inert atmosphere;

Reference yield: 57.0%

(1R,2R)-2-amino-1-(2,3-dihydrobenzo[β][1,4]dioxin-6-yl)-3-pyrrolidin-1-yl-propan-1-ol (491833-28-4) + n-hexadecanoyl chloride (112-67-4) → D-threo-1-(3',4'-ethylenedioxy)phenyl-2-palmitoylamino-3-pyrrolidino-1-propanol (245329-78-6)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; for 2h;

Reference yield: 50.4%

DL-threo-2-amino-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol + n-hexadecanoyl chloride (112-67-4) → N-(DL-threo-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl)palmitamide (245329-78-6)

Guidance literature:

With 1-hydroxy-pyrrolidine-2,5-dione; triethylamine; In dichloromethane; at 20 ℃;

upstream raw materials:

(1R,2R)-2-amino-1-(2,3-dihydrobenzo[β][1,4]dioxin-6-yl)-3-pyrrolidin-1-yl-propan-1-ol

n-hexadecanoyl chloride

tert-butyl ((1R,2R)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1,3-dihydroxypropan-2-yl)carbamate

(2R,3R)-2-((tert-butoxycarbonyl)amino)-3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-hydroxypropyl methanesulfonate

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