1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

Base Information

• Chemical Name: 1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
• CAS No.: 5790-46-5
• Molecular Formula: C13H21NO2
• Molecular Weight: 223.315
• Hs Code.: 2922299090
• UNII: R4Q6TEJ7YM
• DSSTox Substance ID: DTXSID40385641
• Nikkaji Number: J389.048A
• ChEMBL ID: CHEMBL67151
• Mol file: 5790-46-5.mol

Synonyms:5790-46-5;1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;2-Propanol, 1-[(1-methylethyl)amino]-3-(4-methylphenoxy)-;CHEMBL67151;1-(Isopropylamino)-3-(4-methylphenoxy)propane-2-ol;(2RS)-1-(Isopropylamino)-3-(4-methylphenoxy)propan-2-ol;R4Q6TEJ7YM;Cambridge id 5310783;Oprea1_673826;SCHEMBL7946116;DTXSID40385641;BDBM50405633;STL570660;AKOS002323592;1-Isopropylamino-3-(p-tolyloxy)-2-propanol;Bisoprolol fumarate impurity R [EP impurity];1-(Isopropylamino)-3-(p-tolyloxy)-2-propanol;AB00080049-01;SR-01000204015;1-(isopropylamino)-3-(4-methylphenoxy)-2-propanol;SR-01000204015-1;1-(4-methylphenoxy)-3-[(propan-2-yl)amino]propan-2-ol;1-[(1-Methylethyl)amino]-3-(4-methylphenoxy)-2-propanol

Chemical Property of 1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

Chemical Property:

• Melting Point: 91-92℃
• Boiling Point: 359.4±32.0 °C(Predicted)
• PKA: 13.92±0.20(Predicted)
• PSA: 41.49000
• Density: 1.018±0.06 g/cm3(Predicted)
• LogP: 2.12360
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly, Sonicated)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 223.157228913
• Heavy Atom Count: 16
• Complexity: 177

Purity/Quality:

≥99.0% ^*data from raw suppliers

1-Isopropylamino-3-(p-tolyloxy)-2-propanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OCC(CNC(C)C)O
• Uses: 1-Isopropylamino-3-(p-tolyloxy)-2-propanol, is an impurtiy of Bisoprolol (B510500), a selective β-adrenergic blocker. Used as an antihypertensive.

Technology Process of 1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

There total 3 articles about 1-(4-Methylphenoxy)-3-(propan-2-ylamino)propan-2-ol 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:

cresyl-glicidyl ether (2186-24-5) + isopropylamine (75-31-0) → F3254-0064 (5790-46-5)

Guidance literature:

With phenol;

DOI:10.1021/jm00205a016

Reference yield:

1-chloro-3-(4-methylphenoxy)-2-propanol (4769-74-8) + isopropylamine (75-31-0) → F3254-0064 (5790-46-5)

Guidance literature:

DOI:10.1021/jm00304a018

Reference yield:

→ F3254-0064 (5790-46-5)

Guidance literature:

4-Methyl-phenoxypropylenoxid, Isopropylamin;

upstream raw materials:

cresyl-glicidyl ether

isopropylamine

1-chloro-3-(4-methylphenoxy)-2-propanol

Downstream raw materials:

C₁₇H₂₇N₃O₄

3-Butyl-1-(2-hydroxy-3-p-tolyloxy-propyl)-1-isopropyl-urea