Chemical Properties of 1,3-Dimethylxanthine (CAS 58-55-9)

1,3-Dimethylxanthine

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InChI
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChI Key
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Formula
C7H8N4O2
SMILES
Cn1c2nc[nH]c2c(=O)n(C)c1=O
Molecular Weight1
180.16
CAS
58-55-9
Other Names
  • 1,3-Dimethylxanthine
  • 1,3-Dimethylxanthine (theophylline)
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-
  • 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
  • Accurbron
  • Acet-theocin
  • Aerobin
  • Aerolate III
  • Diffumal
  • Diphyllin
  • Doraphyllin
  • Duraphyl
  • Elixex
  • Elixicon
  • Elixophyllin
  • Elixophylline
  • Euphylline
  • GS 2591A
  • Lanophyllin
  • Liquophylline
  • Maphylline
  • Medaphyllin
  • NSC 2066
  • Nuelin
  • Optiphyllin
  • Parkophyllin
  • Physpa
  • Pseudotheophylline
  • PulmiDur
  • Purine-2,6(1H,3H)-dione, 1,3-dimethyl-
  • Quibron T/SR
  • Respbid
  • Slo-Bid
  • Slo-phyllin
  • Solosin
  • Synophylate-L.A. Cenules
  • Tefamin
  • Telbans
  • Teocen 200
  • Teofilina
  • Teofyllamin
  • Teolair
  • Teonova
  • Theacitin
  • Theal tabl.
  • Theo-11
  • Theo-Dur
  • Theocin
  • Theocontin
  • Theodel
  • Theofol
  • Theograd
  • Theolair
  • Theolix
  • Theona P
  • Theopek
  • Theophyl-225
  • Theophyline
  • Theophyllin
  • Theophylline, anhydrous
  • Theovent
  • Unicontin CR
  • Unifyl
  • Uniphyl
  • Uniphyllin
  • X 115
  • Xanthine, 1,3-dimethyl-
  • Xanthium
  • Xantivent
Sources

Physical Properties

Property Value Unit Source
Δsub 135.00 kJ/mol NIST
logPoct/wat -1.04 Crippen Calculated Property
Tfus 544.70 ± 0.50 K NIST

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH [19.00; 31.20] kJ/mol [542.30; 546.80] Show Hide
ΔfusH 28.20 kJ/mol 542.3 NIST
ΔfusH 31.20 kJ/mol 543.7 NIST
ΔfusH 28.20 kJ/mol 544.0 NIST
ΔfusH 19.00 kJ/mol 546.8 NIST
ΔsubH 126.00 kJ/mol 421.0 NIST

Similar Compounds

Bufylline. 1H-purine-2,6,8(3h)-trione, 7,9-dihydro-1,3-dimethyl-. Caffeine. 1H-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-. 1,3,7-Trimethyluric acid. 1H-purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. Tetramethyluric acid. Uric acid, 3-methyl. Etofylline. 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-. 1H-purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-. Etamiphyllin. Caffeine, 8-chloro. Uric acid, 3,7-dimethyl. Proxyphylline.

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