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Home > Encyclopedia > 3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione structure

3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione 

structure
  • CAS No:

    2530-99-6

  • Formula:

    C10H12N4O2

  • Chemical Name:

    3,7-Dihydro-3,7-dimethyl-1-(2-propen-1-yl)-1H-purine-2,6-dione

  • 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

  • Categories:

    Analytical Chemistry  >  Standard

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

Toxicity

highly toxic

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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