3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
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3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
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CAS No:
2530-99-6
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Formula:
C10H12N4O2
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Chemical Name:
3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione
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Synonyms:
1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propen-1-yl)-;Theobromine,1-allyl-;1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propenyl)-;3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione;1-Allyltheobromine;1-Allyl-3,7-dihydro-3,7-dimethyl-2,6-dioxopurine;N1-Allyltheobromine;NSC 40882;3,7-Dimethyl-1-prop-2-enylpurine-2,6-dione;3,7-Dimethyl-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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CAS No:
3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione Basic Attributes
220.232
220.23
4JG7O04XYX
40882
Characteristics
58.4
0.6
1.2387 (rough estimate)
147 °C
431.8ºC at 760mmHg
214.9ºC
1.638
1.17E-07mmHg at 25°C
Oral-Mouse LD50: 191 mg/kg; Abdominal cavity-mouse LD50:102mg/kg
Flammable; burning produces toxic nitrogen oxide fumes
Safety Information
Treasury is ventilated, low temperature and dry; stored separately from food materials
Computed Properties
Molecular Weight:220.23
XLogP3:0.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:220.09602564
Monoisotopic Mass:220.09602564
Topological Polar Surface Area:58.4
Heavy Atom Count:16
Complexity:344
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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