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3,7-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione
[CAS 13183-67-0]

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Identification
Name 3,7-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione
Synonyms 1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI); 2,6-Dihydroxy-3,7-dimethylpurine; 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE
Molecular Structure CAS#: 13183-67-0, 3,7-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione
Molecular Formula C7H8N4O2
Molecular Weight 180.16
CAS Registry Number 13183-67-0
SMILES CN1C=NC2=C1C(=O)NC(=O)N2C
InChI 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-N
Properties
Density 1.5 (Expl.)
1.6±0.1g/cm3 (Cal.)
Melting point 345-350°C (Expl.)
Refractive index 1.737 (Cal.)
Safety Data
Safety Code S36  Details
Risk Code R22  Details
Hazard Symbol symbol  X  Details
Safety Description WARNING: Irreversible damage risk, protect skin/eyes/lungs.
References
(1) Aurora J. Cruz-Cabeza, Shyam Karki, László Fábián, Tomislav Friščić, Graeme M. Day and William Jones. Predicting stoichiometry and structure of solvates, Chem. Commun., 2010, 46, 2224.
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