A013
8-(p-Sulfophenyl)theophylline hydrate
solid
Synonym(s):
8-Pspt, 8-SPT
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About This Item
Empirical Formula (Hill Notation):
C13H12N4O5S · xH2O
CAS Number:
Molecular Weight:
336.32 (anhydrous basis)
UNSPSC Code:
12352200
PubChem Substance ID:
MDL number:
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)
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.
signalword
Warning
hcodes
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
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