35873-49-5

Name 8-CYCLOPENTYL-1,3-DIMETHYLXANTHINE
CAS 35873-49-5
Molecular Formula C12H16N4O2
MDL Number MFCD00055116
Molecular Weight 248.28
MOL File 35873-49-5.mol
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Chemical Properties

Appearance White Crystalline Solid
Melting point  250-252°C
Boiling point  513.1±42.0 °C(Predicted)
density  1.332±0.06 g/cm3(Predicted)
storage temp.  -20?C Freezer
solubility  H2O: <0.28 mg/mL, slightly soluble
form  crystalline
pka 8.91±0.70(Predicted)
color  white or off-white
Water Solubility  Soluble in 0.1M NaOH. Slightly soluble in water. Also soluble in DMSO at 16mg/ml at 60°C.
Stability: Store in freezer; Solutions at 4 deg C stable for several days
InChI 1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey SCVHFRLUNIOSGI-UHFFFAOYSA-N
SMILES CN1C(=O)N(C)c2nc([nH]c2C1=O)C3CCCC3

Safety Data

WGK Germany  3
RTECS  XH5093600
HS Code  29339900
Storage Class 11 - Combustible Solids
Toxicity
mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 14, Pg. 1202, 1971.

Hazard Information

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