A013

8-(p-Sulfophenyl)theophylline hydrate

solid

• Synonym(s): 8-Pspt, 8-SPT
• Empirical Formula (Hill Notation): C₁₃H₁₂N₄O₅S · xH₂O
• CAS Number: 80206-91-3
• Molecular Weight: 336.32 (anhydrous basis)
• UNSPSC Code: 12352200
• PubChem Substance ID: 24277683
• MDL number: MFCD11045953

Properties

• assay: ≥98% (HPLC)
• form: solid
• color: white
• solubility: DMSO: >10 mg/mL, H₂O: 12 mg/mL, ethanol: 12 mg/mL, 0.1 M HCl: 15 mg/mL
• SMILES string: O.CN1C(=O)N(C)c2nc([nH]c2C1=O)-c3ccc(cc3)S(O)(=O)=O
• InChI: 1S/C13H12N4O5S.H2O/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;/h3-6H,1-2H3,(H,14,15)(H,20,21,22);1H2
• InChI key: AYQOEZBHENEBEJ-UHFFFAOYSA-N
• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140) ; rat ... Adora1(29290), Adora2a(25369)

Description

Biochem/physiol Actions

Polar adenosine receptor antagonist, which penetrates cells to a limited extent and is relatively soluble in water.

Preparation Note

Solutions may be stored for several days at 4 °C.

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H315,H319,H335
• pcodes: P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 11 - Combustible Solids
• wgk: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable
• ppe: dust mask type N95 (US), Eyeshields, Gloves