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Protheobromine
[CAS# 50-39-5]

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Identification
Name Protheobromine
Synonyms 1-(2-Hydroxypropyl)-3,7-Dimethyl-Purine-2,6-Dione; 1-(2-Hydroxypropyl)-3,7-Dimethyl-Xanthine; Pdsp1_001131
Molecular Structure CAS#: 50-39-5, Protheobromine
Molecular Formula C10H14N4O3
Molecular Weight 238.25
CAS Registry Number 50-39-5
EINECS 200-034-8
SMILES C2=NC1=C(C(N(CC(C)O)C(N1C)=O)=O)[N]2C
InChI 1S/C10H14N4O3/c1-6(15)4-14-9(16)7-8(11-5-12(7)2)13(3)10(14)17/h5-6,15H,4H2,1-3H3
InChIKey MXRGZXBFSKSZPH-UHFFFAOYSA-N
Properties
Density 1.462g/cm3 (Cal.)
Boiling point 493.128°C at 760 mmHg (Cal.)
Flash point 252.035°C (Cal.)
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