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74857-22-0

Name 1,1′-Trimethylenedi-theobromine
CAS 74857-22-0
Molecular Formula C17H20N8O4
MDL Number MFCD06608662
Molecular Weight 400.39
MOL File 74857-22-0.mol
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Chemical Properties

Melting point  256 °C - 258 °C
Boiling point  739.4±70.0 °C(Predicted)
density  1.58±0.1 g/cm3(Predicted)
storage temp.  2-8°C
solubility  DMSO: soluble1mg/mL, clear (warmed)
form  powder
pka 0.79±0.70(Predicted)
color  white to beige
InChI InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKey KEPIKAFUZRKZMT-UHFFFAOYSA-N
SMILES C(N1C(=O)C2=C(N(C)C1=O)N=CN2C)CCN1C(=O)C2=C(N(C)C1=O)N=CN2C

Safety Data

WGK Germany  3

Hazard Information

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