4-Hydroxycarvedilol

Base Information

• Chemical Name: 4-Hydroxycarvedilol
• CAS No.: 142227-49-4
• Molecular Formula: C₂₄H₂₆N₂O₅
• Molecular Weight: 422.481
• Hs Code.: 9999999999
• UNII: I02L7A715Z
• ChEMBL ID: CHEMBL3740655
• DSSTox Substance ID: DTXSID40404402
• Metabolomics Workbench ID: 42540
• Nikkaji Number: J460.695G
• Wikidata: Q27280184
• Mol file: 142227-49-4.mol

Synonyms:142227-49-4;4'-Hydroxyphenyl Carvedilol;4-Hydroxycarvedilol;4'-Hydroxycarvedilol;Carvedilol metabolite 4-Hydroxyphenyl Carvedilol;4'-Hydroxyphenylcarvedilol;4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxyphenol;BM-140686;BM-14686;4-Hydroxyphenyl Carvedilol;I02L7A715Z;(R)-BM 14686;Phenol, 4-(2-((3-(9H-carbazol-4-yloxy)-2-hydroxypropyl)amino)ethoxy)-3-methoxy-;Phenol, 4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-methoxy-;UNII-I02L7A715Z;(R)-(+)-4'-Hydroxyphenyl-carvedilol;4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-methoxyphenol;4-Hydroxy phenyl carvedilol;CHEMBL3740655;4'-Hydroxyphenylcarvedilol (M4);DTXSID40404402;CHEBI:175368;BCP13946;AKOS030255790;NCGC00485926-01;HY-12767;PD099398;Carvedilolmetabolite4-HydroxyphenylCarvedilol;FT-0669952;FT-0669953;FT-0669955;J-007621;Q27280184

Chemical Property of 4-Hydroxycarvedilol

Chemical Property:

• Melting Point: 163-165°C
• Boiling Point: 702.0±60.0 °C(Predicted)
• PKA: 9.94±0.20(Predicted)
• PSA: 95.97000
• Density: 1.305±0.06 g/cm3(Predicted)
• LogP: 3.83450
• Storage Temp.: -20°C Freezer
• Solubility.: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 422.18417193
• Heavy Atom Count: 31
• Complexity: 538

Purity/Quality:

99% ^*data from raw suppliers

4’-HydroxyphenylCarvedilol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=CC(=C1)O)OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
• Description: 4’-hydroxyphenyl Carvedilol is a metabolite of carvedilol that is a more potent β-adrenergic receptor antagonist than carvedilol but has weaker vasodilatory activity. It is formed through oxidation primarily by the cytochrome P450 (CYP) isoform CYP2D6. 4’-hydroxyphenyl Carvedilol inhibits the formation of DPPH radicals in a cell-free assay.
• Uses: 4'-Hydroxyphenyl Carvedilol is an optically active metabolite of Carvedilol which is a multiple-action, neurohormonal antagonist that is used in the treatment of hypertension. A metabolite of Carvedilol (C184625). It is used in the treatment of hypertension. An optically active metabolite of Carvedilol (C184625), a nonselective ?-adrenergic blocker with α1-blocking activity.

Technology Process of 4-Hydroxycarvedilol

There total 8 articles about 4-Hydroxycarvedilol 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:

4-(2-Amino-ethoxy)-3-methoxy-phenol + 4-(2,3-epoxypropoxy)carbazole (51997-51-4,95093-96-2) → 4'-Hydroxyphenylcarvedilol (1217770-29-0,1217853-93-4,142227-49-4)

Guidance literature:

With lithium bromide; In isopropyl alcohol; for 12h; Reflux;

DOI:10.1016/j.bmcl.2015.11.008

Reference yield:

4-(2-aminoethoxy)-3-methoxyphenol hydrochloride (1262778-74-4) + 4-(2,3-epoxypropoxy)carbazole (51997-51-4,95093-96-2) → 4'-Hydroxyphenylcarvedilol (1217770-29-0,1217853-93-4,142227-49-4)

Guidance literature:

4-(2-aminoethoxy)-3-methoxyphenol hydrochloride; With triethylamine; In isopropyl alcohol; at 30 ℃;

4-(2,3-epoxypropoxy)carbazole; at 45 ℃; for 6h;

DOI:10.1080/00397910903534072

Reference yield:

3-methoxy-4-(2-phthalimidoethoxy)phenol (1262778-70-0) → 4'-Hydroxyphenylcarvedilol (1217770-29-0,1217853-93-4,142227-49-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: methylamine / methanol / 1 h / 30 °C

1.2: 30 °C

2.1: triethylamine / isopropyl alcohol / 30 °C

2.2: 6 h / 45 °C

With triethylamine; methylamine; In methanol; isopropyl alcohol;

DOI:10.1080/00397910903534072

upstream raw materials:

formic acid 4-(2-bromoethoxy)-3-methoxyphenyl ester

4-(2-bromoethoxy)-3-methoxyphenol

3-methoxy-4-(2-phthalimidoethoxy)phenol

4-(2-aminoethoxy)-3-methoxyphenol hydrochloride

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