Substance
- Substance Name: theophylline
- Formula: C7H8N4O2
- Molecular Weight: 180.16 g/mol
- Identifiers:
- casrn: 58-55-9
- pubchemId: 2153
- iupacname: 1,3-dimethyl-7H-purine-2,6-dione
- 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)
- inchikey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
- csmiles: CN1C2=C(C(=O)N(C1=O)C)NC=N2
- ismiles: CN1C2=C(C(=O)N(C1=O)C)NC=N2
- wikidataId: Q407308
- chemspiderId: 2068
- dsstoxcmpId: DTXCID001336
- chemblId: CHEMBL190
- ecnumber: 200-385-7
theophylline
Systems and Datasets
- 1,3-dimethylxanthine (Datasets: 6)
- Dataset 1 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 1, Quantity: Normal melting temperature)
- Dataset 2 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 1, Quantity: Molar enthalpy of transition or fusion)
- Dataset 1 in paper 10.1016/j.tca.2019.05.008 (Dataseries: 1, Datapoints: 30, Quantity: Vapor pressure)
- Dataset 2 in paper 10.1016/j.tca.2019.05.008 (Dataseries: 1, Datapoints: 20, Quantity: Molar heat capacity at constant pressure)
- Dataset 1 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 1, Quantity: Normal melting temperature)
- Dataset 2 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 1, Quantity: Molar enthalpy of transition or fusion)
- 1,3-dimethylxanthine + water (Datasets: 6)
- Dataset 11 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 36, Quantity: Mass density)
- Dataset 12 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 32, Quantity: Dynamic viscosity)
- Dataset 11 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- Dataset 13 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 36, Quantity: Mass density)
- Dataset 14 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 32, Quantity: Dynamic viscosity)
- Dataset 8 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 11, Quantity: Solid-liquid equilibrium temperature)
- 1,3-dimethylxanthine + methanol (Datasets: 3)
- Dataset 12 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- Dataset 14 in paper 10.1021/acs.jced.8b00785 (Dataseries: 1, Datapoints: 3, Quantity: Mole fraction)
- Dataset 5 in paper 10.1021/je400864f (Dataseries: 1, Datapoints: 6, Quantity: Mole fraction)
- 1,3-dimethylxanthine + 1-propanol (Datasets: 1)
- Dataset 14 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- 1,3-dimethylxanthine + ethyl acetate (Datasets: 1)
- Dataset 17 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- 1,3-dimethylxanthine + acetone (Datasets: 1)
- Dataset 18 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- theophylline + methanol + water (Datasets: 1)
- Dataset 1 in paper 10.1021/je400864f (Dataseries: 6, Datapoints: 44, Quantity: Mole fraction)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + carbon dioxide (Datasets: 1)
- Dataset 1 in paper 10.1021/je900099m (Dataseries: 3, Datapoints: 27, Quantity: Mole fraction)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + sodium chloride + water (Datasets: 2)
- Dataset 3 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 216, Quantity: Mass density)
- Dataset 4 in paper 10.1021/acs.jced.6b00273 (Dataseries: 4, Datapoints: 192, Quantity: Dynamic viscosity)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + ethanol (Datasets: 3)
- Dataset 13 in paper 10.1021/acs.jced.7b00065 (Dataseries: 1, Datapoints: 5, Quantity: Mole fraction)
- Dataset 15 in paper 10.1021/acs.jced.8b00785 (Dataseries: 1, Datapoints: 3, Quantity: Mole fraction)
- Dataset 9 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 8, Quantity: Solid-liquid equilibrium temperature)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + magnesium chloride + water (Datasets: 2)
- Dataset 5 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 196, Quantity: Mass density)
- Dataset 6 in paper 10.1021/acs.jced.7b00520 (Dataseries: 4, Datapoints: 192, Quantity: Dynamic viscosity)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + propan-2-ol + water (Datasets: 1)
- Dataset 3 in paper 10.1021/je400864f (Dataseries: 6, Datapoints: 39, Quantity: Mole fraction)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + propan-2-ol (Datasets: 1)
- Dataset 6 in paper 10.1021/je400864f (Dataseries: 1, Datapoints: 6, Quantity: Mole fraction)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water + L-leucine methyl ester bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 62 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- L-leucine ethyl ester bis(trifluoromethylsulfonyl)imide + 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water (Datasets: 1)
- Dataset 63 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- glycine benzyl ester bis(trifluoromethylsulfonyl)imide + 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water (Datasets: 1)
- Dataset 64 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- L-phenylglycine methyl ester bis(trifluoromethylsulfonyl)imide + 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water (Datasets: 1)
- Dataset 65 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water + methyl L-phenylalaninate, comp. with bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 66 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + water + L-phenylalanine ethyl ester bis(trifluoromethylsulfonyl)imide (Datasets: 1)
- Dataset 67 in paper 10.1016/j.jct.2013.02.011 (Dataseries: 1, Datapoints: 1, Quantity: Amount concentration)
- 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione + octan-1-ol (Datasets: 1)
- Dataset 10 in paper 10.1016/j.jct.2014.05.005 (Dataseries: 1, Datapoints: 9, Quantity: Solid-liquid equilibrium temperature)