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P2278 Sigma-Aldrich

1,3-Dimethyl-8-phenylxanthine

crystalline

Synonym: 8-Phenyltheophylline

  • CAS Number 961-45-5

  • Empirical Formula (Hill Notation) C13H12N4O2

  • Molecular Weight 256.26

  •  Beilstein/REAXYS Number 261704

  •  MDL number MFCD00005582

  •  PubChem Substance ID 24278626

  •  NACRES NA.77

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Properties

Related Categories Adenosines/P2 Nucleotide Receptor - Antagonists, Adenosines/P2 Nucleotide Receptors (Purinergics), Antagonists, Bioactive Small Molecule Alphabetical Index, Bioactive Small Molecules,
form   crystalline
potency   86 nM Ki for A1 receptors
color   off-white to light yellow
mp   >300 °C (lit.)
solubility   H2O: slightly soluble
  aqueous base: moderately soluble (Solutions should be stored at 4 °C.)
  ethanol: moderately soluble (Solutions should be stored at 4 °C.)
SMILES string   CN1C(=O)N(C)c2nc([nH]c2C1=O)-c3ccccc3
InChI   1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChI key   PJFMAVHETLRJHJ-UHFFFAOYSA-N
Gene Information   human ... ADORA1(134), ADORA2B(136), ADORA3(140)
rat ... Adora1(29290), Adora2a(25369), Adora2b(29316)

Description

Packaging

1 g in glass bottle

100 mg in glass insert

Biochem/physiol Actions

Selective A1 adenosine receptor antagonist.

Features and Benefits

This compound is also offered as part of Sigma′s Library of Pharmacologically Active Compounds (LOPAC®1280), a biologically annotated collection of high-quality, ready-to-screen compounds. Click here to learn more.

Legal Information

LOPAC is a registered trademark of Sigma-Aldrich Co. LLC

Safety & Documentation

Safety Information

Personal Protective Equipment 
RIDADR 
NONH for all modes of transport
WGK Germany 
WGK 3
RTECS 
UO8445700
Flash Point(F) 
Not applicable
Flash Point(C) 
Not applicable
Protocols & Articles
Peer-Reviewed Papers
15

References

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