Deterenol

Base Information

• Chemical Name: Deterenol
• CAS No.: 7376-66-1
• Deprecated CAS: 3506-31-8
• Molecular Formula: C11H17 N O2
• Molecular Weight: 195.261
• Hs Code.: 2922509090
• UNII: BR971OUC9M
• DSSTox Substance ID: DTXSID90956502
• Nikkaji Number: J15.703A
• Wikipedia: Deterenol
• Wikidata: Q27274837
• NCI Thesaurus Code: C171750
• ChEMBL ID: CHEMBL109378
• Mol file: 7376-66-1.mol

Synonyms:1-(4-hydroxyphenyl)-2-isopropylaminoethanol;AL 842;deterenol;deterenol hydrochloride, (+-)-isomer;deterenol oxalate (2:1), (+-)-isomer;deterenol sulfate (1:1);deterenol, (+-)-isomer;N-isopropylnorsynephrine;N-isopropyloctopamine;PI 39;PI-39

Chemical Property of Deterenol

Chemical Property:

• Vapor Pressure: 1.11E-05mmHg at 25°C
• Melting Point: 138-140℃
• Refractive Index: 1.5330 (estimate)
• Boiling Point: 355.9oC at 760mmHg
• PKA: 9.97±0.26(Predicted)
• Flash Point: 143oC
• PSA: 52.49000
• Density: 1.099 g/cm3
• LogP: 1.81450
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 195.125928785
• Heavy Atom Count: 14
• Complexity: 153

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Deterenol

There total 7 articles about Deterenol 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:

2-bromo-1-(4-benzyloxyphenyl)-1-ethanone (4254-67-5) → 4-hydroxy-α-[(isopropylamino)methyl]benzenemethanol (7376-66-1,3506-31-8)

Guidance literature:

Multi-step reaction with 3 steps

1: dioxane / 16 h / Ambient temperature

2: NaBH₄ / ethanol / 0.5 h

3: H₂, AcOH / 30percent Pd/C / 1.5 h

With sodium tetrahydroborate; hydrogen; acetic acid; palladium on activated charcoal; In 1,4-dioxane; ethanol;

DOI:10.1021/jm00135a015

Reference yield:

2-(Benzyl-isopropyl-amino)-1-(4-benzyloxy-phenyl)-ethanone → 4-hydroxy-α-[(isopropylamino)methyl]benzenemethanol (7376-66-1,3506-31-8)

Guidance literature:

Multi-step reaction with 2 steps

1: NaBH₄ / ethanol / 0.5 h

2: H₂, AcOH / 30percent Pd/C / 1.5 h

With sodium tetrahydroborate; hydrogen; acetic acid; palladium on activated charcoal; In ethanol;

DOI:10.1021/jm00135a015

Reference yield:

2-(Benzyl-isopropyl-amino)-1-(4-benzyloxy-phenyl)-ethanol → 4-hydroxy-α-[(isopropylamino)methyl]benzenemethanol (7376-66-1,3506-31-8)

Guidance literature:

With hydrogen; acetic acid; palladium on activated charcoal; for 1.5h;

DOI:10.1021/jm00135a015

upstream raw materials:

1-(4-hydroxy-phenyl)-2-isopropylamino-ethanone

2-bromo-1-(4-benzyloxyphenyl)-1-ethanone

4'-benzoyloxy-2-bromoacetophenone

N-isopropyl-glycine nitrile; hydrochloride

Refernces