4-Hydroxydebrisoquine

Base Information

• Chemical Name: 4-Hydroxydebrisoquine
• CAS No.: 59333-79-8
• Molecular Formula: C₁₀H₁₃N₃O
• Molecular Weight: 191.233
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID90866753
• Nikkaji Number: J385.174E
• Wikidata: Q27132813
• Metabolomics Workbench ID: 38895
• ChEMBL ID: CHEMBL1710849
• Mol file: 59333-79-8.mol

Synonyms:4-hydroxydebrisoquin;4-hydroxydebrisoquin sulfate (2:1);4-hydroxydebrisoquine

Chemical Property of 4-Hydroxydebrisoquine

Chemical Property:

• Vapor Pressure: 2.89E-06mmHg at 25°C
• Boiling Point: 374.2°C at 760 mmHg
• PKA: 13.37±0.20(Predicted)
• Flash Point: 180.1°C
• PSA: 73.34000
• Density: 1.38g/cm³
• LogP: 1.16700
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.105862047
• Heavy Atom Count: 14
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

rac4-Hydroxydebrisoquine-13C,15N2Hemisulfate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C2=CC=CC=C2CN1C(=N)N)O
• Uses: A labelled metabolite of Debrisoquine Sulfate, a potent antihypertenvise agent.

Technology Process of 4-Hydroxydebrisoquine

There total 2 articles about 4-Hydroxydebrisoquine 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:

debrisoquine (1131-64-2) → 4-hydroxydebrisoquine (59333-79-8,105121-93-5)

Guidance literature:

With NADPH; recombinant human CYP₂D₆; In phosphate buffer; at 37 ℃; pH=7.4; Further Variations:; Catalysts; Enzyme kinetics;

DOI:10.1007/s00228-003-0636-9

Reference yield:

→ 4-hydroxydebrisoquine (59333-79-8,105121-93-5)

Guidance literature:

Isochinolin (5), S-Methylisothioharnstoff-sulfat, in A. + W.;

upstream raw materials:

debrisoquine

Refernces

• 1、 Li, Xue-Qing,Bjoerkman, Anders,Andersson, Tommy B.,Gustafsson, Lars L.,Masimirembwa, Collen. "Identification of human cytochrome P450s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data". . p. 429 - 442. Retrieved 2007/10/03.
• 2、 -. "Isoquinoline derivatives". . . Retrieved 2008/06/13.