- 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-
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | [-2.59; -2.52] |
|
|
| 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
Find more compounds similar to Theobromine.
Mixtures
- Theobromine + Water
- Ethanol + Theobromine
- 1-Octanol + Theobromine
- Theobromine + Methyl Alcohol
- 1-Propanol + Theobromine
- Ethyl Acetate + Theobromine
- Acetone + Theobromine
- Magnesium chloride + Theobromine + Water
- sodium chloride + Theobromine + Water
Sources
- Crippen Method
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- The physicochemical properties and solubility of pharmaceuticals - Methyl xanthines
- Volumetric, Viscometric and Spectroscopic Approach to Study the Solvation Behavior of Xanthine Drugs in Aqueous Solutions of NaCl at T = 288.15 318.15 K and at p = 101.325 kPa
- Measurement and Correlation of Solubility of Theobromine, Theophylline, and Caffeine in Water and Organic Solvents at Various Temperatures
- Volumetric, Viscometric, and 1H NMR Studies on Caffeine, Theophylline, and Theobromine in Aqueous Solutions of MgCl2 at Temperatures T = (288.15 to 318.15) K and at Pressure p = 101.3 kPa
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.