Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester

Base Information

• Chemical Name: Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester
• CAS No.: 81147-95-7
• Molecular Formula: C₁₇H₂₇NO₄
• Molecular Weight: 309.406
• UNII: 772BP67ZXP
• DSSTox Substance ID: DTXSID401001807
• ChEMBL ID: CHEMBL279777
• Mol file: 81147-95-7.mol

Synonyms:81147-95-7;772BP67ZXP;CHEMBL279777;ACC-9129;Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester;Benzenepropanoic acid,4-[2-hydroxy-3-[(1- methylethyl)amino]propoxy]-,ethyl ester;UNII-772BP67ZXP;SCHEMBL11022108;ACC9129;DTXSID401001807;BDBM50404811;Ethyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate;BENZENEPROPANOIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, ETHYL ESTER;ETHYL 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)BENZENEPROPANOATE

Chemical Property of Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester

Chemical Property:

• Vapor Pressure: 1.28E-08mmHg at 25°C
• Boiling Point: 442.8°C at 760 mmHg
• Flash Point: 221.6°C
• PSA: 67.79000
• Density: 1.071g/cm³
• LogP: 2.31090
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 309.19400834
• Heavy Atom Count: 22
• Complexity: 301

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: CCOC(=O)CCC1=CC=C(C=C1)OCC(CNC(C)C)O

Technology Process of Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl ester

There total 3 articles about Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-,ethyl 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:

3-(4-hydroxy-phenyl)-propionic acid ethyl ester (23795-02-0) → 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid ethyl ester (81147-95-7)

Guidance literature:

Multi-step reaction with 2 steps

1: K₂CO₃ / acetone / 20 h / Heating

2: methanol / 4 h / Heating

With potassium carbonate; In methanol; acetone;

DOI:10.1021/jm00354a003

Reference yield:

4-hydroxyphenylpropionic acid (501-97-3) → 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid ethyl ester (81147-95-7)

Guidance literature:

Multi-step reaction with 3 steps

1: conc. H₂SO₄, 3A molecular sieves / 72 h / Heating

2: K₂CO₃ / acetone / 20 h / Heating

3: methanol / 4 h / Heating

With 3 A molecular sieve; sulfuric acid; potassium carbonate; In methanol; acetone;

DOI:10.1021/jm00354a003

Reference yield:

2,3-epoxy-1-[4-(2-ethoxycarbonylethyl)-phenoxy]-propane (59577-16-1) + isopropylamine (75-31-0) → 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid ethyl ester (81147-95-7)

Guidance literature:

In methanol; for 4h; Heating;

DOI:10.1021/jm00354a003

upstream raw materials:

2,3-epoxy-1-[4-(2-ethoxycarbonylethyl)-phenoxy]-propane

isopropylamine

3-(4-hydroxy-phenyl)-propionic acid ethyl ester

4-hydroxyphenylpropionic acid