Theophylline
CAS Number: 58-55-9
Molecular Mass: 180.16 g/mol
Formula: C7H8N4O2
Smiles: Cn1c(=O)c2[nH]cnc2n(C)c1=O
Synonymes:
Theophylline, theophylline, 58-55-9, 1,3-Dimethylxanthine, Elixophyllin, Theophyllin, Theolair, Nuelin, Theophylline anhydrous, Elixophylline, Lanophyllin, Pseudotheophylline, Respbid, Solosin, Theocin, Theo-dur, Liquophylline, Optiphyllin, Parkophyllin, Theofol, Theograd, Slo-phyllin, Armophylline, Slo-bid, Doraphyllin, Elixicon, Maphylline, Medaphyllin, Teofyllamin, Theacitin, Theocontin, Theovent, Uniphyllin, Xantivent, Austyn, Elixex, Teolair, Uniphyl, Acet-theocin, Accurbron, Aerolate III, Bronkodyl, Euphylong, Theophyl-225, Aerolate, Duraphyl, Theobid, Quibron T/SR, 1,3-dimethyl-7H-purine-2,6-dione, Sustaire, Teofilina, Theochron, Asmax, Somophyllin-t, Theal tablets, Theophylline, anhydrous, Bronkodyl SR, Constant-T, Theoclair-SR, Theoclear LA, Quibron-T, Spophyllin retard, Theophyline, Theoclear 80, Theodel, Theostat 80, Theona P, Synophylate-L.A. Cenules, Theo-Dur-Sprinkle, Aquaphyllin, Elixomin, Theolixir, Theophyl, LaBID, Elixophyllin SR, Theophylline-SR, LASMA, Pro-vent, Somophyllin-CRT, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, Aerolate SR, Theophyl-SR, Uni-Dur, Theoclear-80, Quibron-T/SR, T-Phyl, Theoclear-200, Theolair-SR, Nuelin SA, Theobid Jr., Theo-24, Uniphyllin continus, 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, Theoclear L.A.-130, Xanthine, 1,3-dimethyl-, NSC 2066, Quibron, Purine-2,6(1H,3H)-dione, 1,3-dimethyl-, 1,3-dimethyl-1H-purine-2,6(3H,7H)-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, DTXSID5021336, 0I55128JYK, NSC-2066, Doxophylline metabolite m3, Theophylline [USP], AEROLATE JR, DTXCID001336, CHEBI:28177, THEOCLEAR-100, NSC2066, Theophylline melting point standard, Constant T, THEOCLEAR L.A.-260, Theobid Duracap, Somophyllin T, Theodur G, Theophylline (USP), NSC-757346, Theo 24, SloPhyllin, SomophyllinT, ConstantT, Slo Phyllin, Theo Dur, Quibron TSR, ct, theo von, von ct, theo, THEOPHYLLINE AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE IN DEXTROSE 5% IN PLASTIC CONTAINER, Quibron T SR, Theo24, THEOPHYLLINE 0.04% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.08% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.16% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.2% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.32% AND DEXTROSE 5% IN PLASTIC CONTAINER, THEOPHYLLINE 0.4% AND DEXTROSE 5% IN PLASTIC CONTAINER, Theophylline (anhydrous), Senophylline, Nuelin sa-250, Theophylline,anhydrous, Anhydrous, Theophylline, RefChem:6299, Theophyllinate, Glycine, Glycinate, Theophylline Sodium, Sodium Glycinate, Theophylline, THEOPHYLLINE ANHYDROUS, CHOLINE, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione monohydrate, 200-385-7, 1,3 Dimethylxanthine, 1,3-Dimethylxanthine Monohydrate, C137DTR5RG, Theolix, Choledyl SA, Theo-11, Tefamin, Unifyl, Euphylline, Bronkotabs, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, Theo-Organidin, GS 2591A, X 115, Theal tabl., MFCD00079619, 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine, Theodur, CHEMBL190, MLS000069390, 1,3-Dimethylxanthine, Theo-24, 75448-53-2, Aerobin, Diffumal, Teonova, Theopek, Theospan, 1,3-dimethyl-1H-purine-2,6(3H,9H)-dione, Theophylline (1,3-dimethylxanthine), Teofilina [Polish], NCGC00018117-07, NCGC00018117-17, Mudrane, Pulmidur, SMR000058537, Theokin, Hylate, Bronchodid Duracap, 1,3-dimethyl-1,3,7-trihydropurine-2,6-dione, 49746-06-7, 50857-74-4, 1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, 1246816-25-0, Teocen 200, Elixophyllin(e), CAS-58-55-9, Theolair (TN), Elixophyllin (TN), Uniphyl (TN), Quibron-t (TN), Theodur G (TN), CCRIS 4729, HSDB 3399, SR-01000075195, EINECS 200-385-7, Theo-24 (TN), Telbans, Physpa, UNII-0I55128JYK, AI3-50216, Unicontin CR, Theophylline CRS, 4eoh, Aescin-IIA, 58-55-9 (ANHYDROUS), Caffeine Impurity 6, Theophylline form II, theophylline solu-tion, component of Primatene, Xanthine,3-dimethyl-, Opera_ID_76, Spectrum_001038, Theophylline (JP18), 2a3a, Theophylline (Standard), Prestwick0_000820, Prestwick0_000873, Prestwick1_000820, Prestwick1_000873, Prestwick2_000820, Prestwick2_000873, Prestwick3_000820, Prestwick3_000873, Spectrum2_000842, Spectrum3_000672, Spectrum4_000353, Spectrum5_001232, THEOPHYLLINE [MI], 8-(2-Furyl)theophylline, UPCMLD-DP123, component of Theo-Organidin, EC 200-385-7, SCHEMBL4915, Lopac0_000014, BSPBio_000719, BSPBio_000945, BSPBio_002363, component of Dicurin Procaine, GTPL413, KBioGR_000785, KBioSS_001518, Pentoxifylline EP Impurity F, MLS002152943, MLS002153487, MLS004491910, MLS006011970, BIDD:ER0557, BIDD:GT0151, DivK1c_000203, SPECTRUM1500568, THEOPHYLLINE [USP-RS], THEOPHYLLINE [WHO-DD], SPBio_000823, SPBio_002640, SPBio_002866, BPBio1_000791, BPBio1_001041, orb1309828, SCHEMBL2136940, SCHEMBL4435082, SCHEMBL5711097, SCHEMBL8312163, SCHEMBL8595167, component of Tedral (Salt/Mix), UPCMLD-DP123:001, BCBcMAP01_000071, BDBM10847, BDBM82053, component of Quibron (Salt/Mix), HMS500K05, HY-B0809R, KBio1_000203, KBio2_001518, KBio2_004086, KBio2_006654, KBio3_001583, component of Hecadrol (Salt/Mix), NINDS_000203, Theophylline, 1mg/ml in Methanol, HMS1921E03, HMS2089A06, HMS2092M05, HMS2233E16, HMS3259O06, HMS3369N14, Pharmakon1600-01500568, component of Primatene (Salt/Mix), ALBB-036665, component of Bronkotabs (Salt/Mix), HY-B0809, MSK10355, STR01537, Theophylline 1.0 mg/ml in Methanol, Theophylline, >=99.0% (HPLC), Tox21_110827, Tox21_202375, Tox21_300028, CCG-20301, EBC-13437, HB2849, NSC757346, PDSP1_001018, PDSP1_001234, PDSP2_001002, PDSP2_001218, STK397040, THEOPHYLLINE ANHYDROUS [HSDB], THEOPHYLLINE,ANHYDROUS [VANDF], AKOS000120961, AKOS005434016, component of Quibron Plus (Salt/Mix), Tox21_110827_1, component of Quibron-T/SR (Salt/Mix), component of Theo-organdin (Salt/Mix), component of Theolair plus (Salt/Mix), CS-4158, DB00277, FT28196, NC00542, Purine-2,3H)-dione, 1,3-dimethyl-, SDCCGMLS-0066620.P001, SDCCGSBI-0050003.P005, TN12345, component of Theo-Organidin (Salt/Mix), IDI1_000203, SMP1_000291, component of Slo-phyllin GG (Salt/Mix), NCGC00018117-01, NCGC00018117-02, NCGC00018117-03, NCGC00018117-04, NCGC00018117-05, NCGC00018117-06, NCGC00018117-08, NCGC00018117-09, NCGC00018117-10, NCGC00018117-11, NCGC00018117-12, NCGC00018117-13, NCGC00018117-14, NCGC00018117-15, NCGC00018117-16, NCGC00018117-18, NCGC00018117-19, NCGC00018117-20, NCGC00018117-23, NCGC00018117-37, NCGC00022112-03, NCGC00022112-04, NCGC00022112-05, NCGC00022112-07, NCGC00022112-08, NCGC00022112-09, NCGC00022112-10, NCGC00022112-11, NCGC00022112-12, NCGC00254040-01, NCGC00259924-01, WLN: T56 BM DN FNVNVJ F1 H1, AC-20328, component of Dicurin Procaine (Salt/Mix), NCI60_001736, SMR003435989, ST024762, SY066799, Theophylline, anhydrous, >=99%, powder, component of Primatene tablets (Salt/Mix), Purine,6(1H,3H)-dione, 1,3-dimethyl-, SBI-0050003.P004, component of Mudrane GG elixir (Salt/Mix), DB-053224, Theophylline 100 microg/mL in Acetonitrile, Theophylline(Discontinued,See C4X-13306), 1H-Purine-2, 3,7-dihydro-1,3-dimethyl-, AB00052106, NS00010258, EN300-21503, C07130, D00371, D85002, DIMENHYDRINATE IMPURITY A [EP IMPURITY], PENTOXIFYLLINE IMPURITY C [EP IMPURITY], AB00052106-20, AB00052106-22, AB00052106-23, AB00052106_24, AB00052106_25, AB00052106_26, 1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, F095062, L000595, Q407308, 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, SR-01000075195-1, SR-01000075195-3, SR-01000075195-5, BRD-K97799481-001-02-0, BRD-K97799481-001-12-9, BRD-K97799481-001-16-0, BRD-K97799481-002-03-6, BRD-K97799481-205-01-9, BRD-K97799481-205-02-7, BRD-K97799481-230-01-7, F2173-0145, Z203045518, A3133D49-AAB6-49A1-B60B-B5198F327D3F, Theophylline, British Pharmacopoeia (BP) Reference Standard, Theophylline, European Pharmacopoeia (EP) Reference Standard, Theophylline melting point standard, United States Pharmacopeia (USP) Reference Standard, Theophylline, Pharmaceutical Secondary Standard, Certified Reference Material, Theophylline, 1,3-Dimethylxanthine, 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione, 8061-56-1, Caffeine EP Impurity A, Dimenhydrinate EP Impurity A, Diprophylline EP Impurity B, Pentoxifylline EP Impurity C, InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9, Theophylline melting point standard, Pharmaceutical Secondary Standard, Certified Reference Material, Theophylline, certified reference material, United States Pharmacopeia (USP) Reference Standard
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Octanol | 322.3 | - | 1.1 | [81] |
| 1-Octanol | 327.2 | - | 1.44 | [81] |
| 1-Octanol | 330.2 | - | 1.88 | [81] |
| 1-Octanol | 336.7 | - | 2.75 | [81] |
| 1-Octanol | 337.5 | - | 2.97 | [81] |
| 1-Octanol | 343.8 | - | 4.93 | [81] |
| 1-Octanol | 352.1 | - | 6.86 | [81] |
| 1-Octanol | 355.3 | - | 7.5 | [81] |
| 1-Octanol | 364.5 | - | 8.6 | [81] |
| 1-Propanol | 288.01 | - | 2.211 | [82] |
| 1-Propanol | 297.95 | - | 3.26 | [82] |
| 1-Propanol | 308.01 | - | 4.841 | [82] |
| 1-Propanol | 318.11 | - | 7.38 | [82] |
| 1-Propanol | 328.09 | - | 9.88 | [82] |
| Acetone | 288.02 | - | 1.649 | [82] |
| Acetone | 298.15 | - | 2.27 | [82] |
| Acetone | 308.15 | - | 2.981 | [82] |
| Acetone | 318.15 | - | 3.484 | [82] |
| Acetone | 328.1 | - | 4.201 | [82] |
| Ethanol | 288.01 | - | 2.5 | [82] |
| Ethanol | 297.95 | - | 3.567 | [82] |
| Ethanol | 308.01 | - | 5.263 | [82] |
| Ethanol | 309.4 | - | 2.4 | [81] |
| Ethanol | 313.0 | - | 3.93 | [81] |
| Ethanol | 318.11 | - | 7.648 | [82] |
| Ethanol | 318.6 | - | 6.0 | [81] |
| Ethanol | 321.3 | - | 8.1 | [81] |
| Ethanol | 325.2 | - | 10.8 | [81] |
| Ethanol | 328.09 | - | 9.505 | [82] |
| Ethanol | 332.8 | - | 15.0 | [81] |
| Ethanol | 340.1 | - | 24.5 | [81] |
| Ethanol | 345.3 | - | 36.23 | [81] |
| Ethyl acetate | 288.02 | - | 0.9313 | [82] |
| Ethyl acetate | 298.15 | - | 1.232 | [82] |
| Ethyl acetate | 308.15 | - | 1.627 | [82] |
| Ethyl acetate | 318.15 | - | 1.96 | [82] |
| Ethyl acetate | 328.1 | - | 2.472 | [82] |
| Methanol | 288.06 | - | 3.45 | [82] |
| Methanol | 298.16 | - | 6.065 | [82] |
| Methanol | 308.16 | - | 9.507 | [82] |
| Methanol | 318.13 | - | 12.9 | [82] |
| Methanol | 328.19 | - | 16.86 | [82] |
| Water | 288.06 | - | 3.252 | [82] |
| Water | 298.16 | - | 6.28 | [82] |
| Water | 308.16 | - | 9.838 | [82] |
| Water | 308.5 | - | 4.0 | [81] |
| Water | 310.6 | - | 5.0 | [81] |
| Water | 314.5 | - | 6.9 | [81] |
| Water | 316.7 | - | 8.9 | [81] |
| Water | 318.13 | - | 13.94 | [82] |
| Water | 319.3 | - | 9.9 | [81] |
| Water | 323.4 | - | 11.8 | [81] |
| Water | 326.2 | - | 17.7 | [81] |
| Water | 328.19 | - | 21.32 | [82] |
| Water | 333.3 | - | 25.6 | [81] |
| Water | 337.6 | - | 38.3 | [81] |
| Water | 342.6 | - | 62.9 | [81] |
| Water | 343.1 | - | 69.0 | [81] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 422.9719 |
| PMI2 | 568.0055 |
| PMI3 | 984.5726 |
| NPR1 | 0.4296 |
| NPR2 | 0.5769 |
| RadiusOfGyration | 2.3415 |
| InertialShapeFactor | 0.0014 |
| Eccentricity | 0.9030 |
| Asphericity | 0.2613 |
| SpherocityIndex | 0.0579 |
| PBF | 0.1698 |