P2278

1,3-Dimethyl-8-phenylxanthine

crystalline

• Synonym(s): 8-Phenyltheophylline
• Empirical Formula (Hill Notation): C₁₃H₁₂N₄O₂
• CAS Number: 961-45-5
• Molecular Weight: 256.26
• UNSPSC Code: 12352200
• NACRES: NA.77
• PubChem Substance ID: 24278626
• MDL number: MFCD00005582
• Beilstein/REAXYS Number: 261704
• Form: crystalline

Properties

• form: crystalline
• potency: 86 nM K_i 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

Biochem/physiol Actions

Selective A₁ adenosine receptor antagonist.

Safety Information

• Storage Class: 11 - Combustible Solids
• wgk: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable
• ppe: Eyeshields, Gloves, type N95 (US)