Chemical Properties of Theobromine (CAS 83-67-0)

Theobromine

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InChI
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)
InChI Key
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Formula
C7H8N4O2
SMILES
Cn1cnc2c1c(=O)[nH]c(=O)n2C
Molecular Weight1
180.16
CAS
83-67-0
Other Names
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
  • 3,7-Dimethylxanthine
  • 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • Diurobromine
  • NSC 5039
  • SC 15090
  • Santheose
  • Teobromin
  • Theosalvose
  • Theostene
  • Thesal
  • Thesodate
  • Xanthine, 3,7-dimethyl-
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Physical Properties

Property Value Unit Source
log10WS [-2.59; -2.52]   Show Hide
log10WS -2.59 Aq. Sol...
log10WS -2.52 Estimat...
logPoct/wat -1.522 Crippen Calculated Property
McVol 122.230 ml/mol McGowan Calculated Property
Tfus 627.90 K Aq. Sol...

Similar Compounds

Uric acid, 3,7-dimethyl. caffeine. 1,3,7-Trimethyluric acid. 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. Etofylline. Pentifylline. 1-Ethyltheobromine. Acefylline Piperazine. Etamiphyllin. 1-Butyltheobromine. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl. Isbufylline. Pentoxifylline. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl. Uric acid, 1,7-dimethyl.

Find more compounds similar to Theobromine.

Mixtures

Sources

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