- InChI
- InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
- InChI Key
- BYPFEZZEUUWMEJ-UHFFFAOYSA-N
- Formula
- C13H18N4O3
- SMILES
-
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C
)c1=O - Molecular Weight1
- 278.31
- CAS
- 6493-05-6
- Other Names
-
- 1-(5-Oxohexyl)-3,7-dimethylxanthine
- 1-(5-Oxohexyl)-3,7-dimethylxanthine (pentoxifylline)
- 1-(5-Oxohexyl)theobromine
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(5-oxohexyl)-
- 3,7-Dihydro-3,7-dimethyl-1-(5-oxohexyl)-1H-purine-2,6-dione
- 3,7-Dimethyl-1-(5-oxohexyl)-1H,3H-purin-2,6-dione
- 3,7-Dimethyl-1-(5-oxohexyl)xanthine
- 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione
- Azupentat
- BL 191
- Dimethyloxohexylxanthine
- Durapental
- EHT 0202
- NSC 637086
- Oxpentifylline
- Pentoxifyllin
- Pentoxiphylline
- Pentoxiphyllium
- Pentoxyfilline
- Pentoxyphyllin
- Pentoxyphylline
- Rentylin
- Theobromine, 1-(5-oxohexyl)-
- Torental
- Trental
- Vazofirin
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| IE | 8.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.29 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.193 | Crippen Calculated Property | |
| McVol | 208.340 | ml/mol | McGowan Calculated Property |
| Inp | [2371.00; 2420.00] |
|
|
| Inp | 2371.00 | NIST | |
| Inp | 2371.00 | NIST | |
| Inp | 2389.00 | NIST | |
| Inp | 2420.00 | NIST | |
| Tfus | 379.00 | K | Measurement and correlation for the solubilities of cinnarizine, pentoxifylline, and piracetam in supercritical carbon dioxide |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 36.60 | kJ/mol | 376.80 | NIST |
Similar Compounds
Find more compounds similar to Pentoxifylline.
Mixtures
- Water + Pentoxifylline
- Glycine + Water + Pentoxifylline
- D-Alanine + Water + Pentoxifylline
- D-Valine + Water + Pentoxifylline
- N-Glycylglycine + Water + Pentoxifylline
- Water + N-(N-Glycylglycyl)glycine + Pentoxifylline
- Carbon dioxide + Pentoxifylline
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Measurement and correlation for the solubilities of cinnarizine, pentoxifylline, and piracetam in supercritical carbon dioxide
- Interactions of amino acids and peptides with the drug pentoxifylline in aqueous solution at various temperatures: A volumetric approach
- 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.
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