- InChI
- InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
- InChI Key
- MRWQRJMESRRJJB-UHFFFAOYSA-N
- Formula
- C13H20N4O2
- SMILES
-
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=
O - Molecular Weight1
- 264.32
- CAS
- 1028-33-7
- Other Names
-
- 1H-Purine-2,6-dione, 1-hexyl-3,7-dihydro-3,7-dimethyl-
- 1H-Purine-2,6-dione, 3,7-dihydro-1-hexyl-3,7-dimethyl-
- Cosadon
- Cosaldon
- 1-Hexyl-3,7-dimethylxanthine
- Hexyltheobromine
- 1-Hexyltheobromine
- Pentifyllin
- SK 7
- Theobromine, 1-hexyl-
- 1-Hexyl-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
- 3,7-Dimethyl-1-hexyl-1H,3H-purin-2,6-dione
- SK 7 (pharmaceutical)
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8306 | Relay (1.0) Calculated Property | |
| ΔfG° | 208.83 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -266.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 98.29 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.51 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.014 | Crippen Calculated Property | |
| McVol | 206.770 | ml/mol | McGowan Calculated Property |
| Pc | 1956.59 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2195.00; 2195.00] |
|
|
| Inp | 2195.00 | NIST | |
| Inp | 2195.00 | NIST | |
| Inp | 2195.00 | NIST | |
| Tboil | 643.79 | K | Relay (1.0) Calculated Property |
| Tc | 917.03 | K | Relay (1.0) Calculated Property |
| Tfus | 445.32 | K | Relay (1.0) Calculated Property |
| Vc | 0.816 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Pentifylline.
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
- McGowan Method
- NIST Webbook
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