8-(4-Hydroxyphenyl)theophylline

Base Information

• Chemical Name: 8-(4-Hydroxyphenyl)theophylline
• CAS No.: 85872-69-1
• Molecular Formula: C13H12N4O3
• Molecular Weight: 272.263
• DSSTox Substance ID: DTXSID30419969
• Nikkaji Number: J351.224J
• Wikidata: Q82231203
• Pharos Ligand ID: 7XC9XHWS61WA
• ChEMBL ID: CHEMBL27047

Synonyms:CHEMBL27047;8-(4-hydroxyphenyl)theophylline;AC1NU9TY;NPC-189;SCHEMBL10723936;BDBM82012;DTXSID30419969;PDSP1_000312;PDSP1_001135;PDSP2_000310;PDSP2_001119;STL055379;AKOS005708359;AKOS015969762;85872-69-1;8-(4-Hydroxy-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium-8-yl)phenolate

Chemical Property of 8-(4-Hydroxyphenyl)theophylline

Chemical Property:

• Vapor Pressure: 3.98E-14mmHg at 25°C
• Boiling Point: 581.6°C at 760 mmHg
• Flash Point: 305.5°C
• PSA: 92.65000
• Density: 1.458g/cm³
• LogP: -0.97970
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 272.09094026
• Heavy Atom Count: 20
• Complexity: 422

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)O

Technology Process of 8-(4-Hydroxyphenyl)theophylline

There total 6 articles about 8-(4-Hydroxyphenyl)theophylline 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: 79.0%

4,5-Diamino-1,3-dimethyluracil (5440-00-6) + 4-hydroxy-benzaldehyde (123-08-0,65581-83-1) → 8-(4-hydroxyphenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione (85872-69-1)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In water; acetonitrile; at 30 - 35 ℃; for 1.5h;

DOI:10.1016/j.tet.2012.03.050

Reference yield: 62.0%

6-amino-1,3-dimethyl-5-<(p-hydroxybenzylidene)amino>uracil (94781-72-3) → NPC 189 (85872-69-1)

Guidance literature:

With iron(III) chloride; In ethanol; 1.) reflux, 6 h, 2.) RT, 4 d;

DOI:10.1021/jm00382a018

Reference yield:

C13H14N4O4 → 8-(4-hydroxyphenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione (85872-69-1)

Guidance literature:

With sodium hydroxide; In water; acetonitrile; Reflux;

DOI:10.1016/j.tetlet.2012.04.135

upstream raw materials:

6-amino-1,3-dimethyl-5-<(p-hydroxybenzylidene)amino>uracil

4,5-Diamino-1,3-dimethyluracil

4-hydroxy-benzaldehyde

4-hydroxy-benzoic acid

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