Chemical Properties of Theophylline (CAS 5967-84-0)

Theophylline

PDF Excel Molecule Calculator
InChI
InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
InChI Key
INQSMEFCAIHTJG-UHFFFAOYSA-N
Formula
C7H10N4O3
SMILES
Cn1c(=O)c2[nH]cnc2n(C)c1=O.O
Molecular Weight1
198.18
CAS
5967-84-0
Other Names
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate
  • 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
  • theophylline monohydrate
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Physical Properties

Property Value Unit Source
log10WS [-1.39; -1.32]   Show Hide
log10WS -1.32 Aq. Sol...
log10WS -1.39 Estimat...
Tfus 544.98 K Aq. Sol...

Similar Compounds

Theophylline. 8-Chlorotheophylline. Bufylline. caffeine. 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-. 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-. 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-. 1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-. 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(trimethylsilyl)-. 1H-Purine-2,6-dione, 7-ethyl-3,7-dihydro-1,3-dimethyl-. 1-Ethyltheobromine. Etofylline. 1,3,7-Trimethyluric acid. Theobromine. Isbufylline.

Find more compounds similar to Theophylline.

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