5438-71-1

Basic information

• Product Name: 8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE
• Synonyms: 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1h-purine-8-butanoicaci;8-(3-carboxypropyl)theophylline;Theophylline-8-butyricAcid;THEOPHYLLINE-8-PROPIONIC ACID;8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE;theophylline-8-butanoic acid;2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-butanoic acid;2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purine-8-butyric acid
• CAS NO: 5438-71-1
• Molecular Formula: C11H14N4O4
• Molecular Weight: 266.25
• Mol File: 5438-71-1.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 613.3°Cat760mmHg
• Flash Point: 324.7°C
• Appearance: /
• Density: 1.451g/cm³
• Vapor Pressure: 6.78E-16mmHg at 25°C
• Refractive Index: 1.609
• Storage Temp.: 2-8°C
• CAS DataBase Reference: 8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE(CAS DataBase Reference)
• NIST Chemistry Reference: 8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE(5438-71-1)
• EPA Substance Registry System: 8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE(5438-71-1)

Safety Data

• WGK Germany: 3
• RTECS: XH5060000
• Hazardous Substances Data: 5438-71-1(Hazardous Substances Data)

Usage

InChI:InChI=1/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)

Upstream product

• 109418-98-6 5-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-ylamino)-5-oxopentanoic acid 
• 108-55-4 glutaric anhydride, 
• 5440-00-6 4,5-Diamino-1,3-dimethyluracil 
• 53715-97-2 5,5'-oxybis(5-oxopentanoic acid) 

Relevant articles and documents

Scaffold Hopping and Optimization of Maleimide Based Porcupine Inhibitors

Porcupine is an O-acyltransferase that regulates Wnt secretion. Inhibiting porcupine may block the Wnt pathway which is often dysregulated in various cancers. Consequently porcupine inhibitors are thought to be promising oncology therapeutics. A high throughput screen against porcupine revealed several potent hits that were confirmed to be Wnt pathway inhibitors in secondary assays. We developed a pharmacophore model and used the putative bioactive conformation of a xanthine inhibitor for scaffold hopping. The resulting maleimide scaffold was optimized to subnanomolar potency while retaining good physical druglike properties. A preclinical development candidate was selected for which extensive in vitro and in vivo profiling is reported.

Fluorescence immunoassays using fluorescent dyes free of aggregation and serum binding

Fluorescence immunoassays methods are provided which use fluorescent dyes which are free of aggregation and serum binding. Such immunoassay methods are thus, particularly useful for the assay of biological fluids, such as serum, plasma, whole blood and urine.

Structure-Activity Relationships of 1,3-Dialkylxanthine Derivatives at Rat A3 Adenosine Receptors

1,3-Dialkylxanthine analogues containing carboxylic acid and other charged groups on 8-position substituents were synthesized.These derivatives were examined for affinity in radioligand binding assays at rat brain A3 adenosine receptors stably