Chemical Properties of Pentifylline (CAS 1028-33-7)

Pentifylline

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)
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Physical Properties

Property Value Unit Source
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
Inp [2195.00; 2195.00]   Show Hide
Inp 2195.00 NIST
Inp 2195.00 NIST
Inp 2195.00 NIST
Tfus 425.79 K Relay (1.0) Calculated Property

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.

Similar Compounds

1-Butyltheobromine. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl. Pentoxifylline. 1-(6'-oxoheptyl)-3,7-dimethylxanthine. Xanthine, 7-(5'-oxohexyl)-3-methyl-1-propyl. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl, TMS. 1-(5'-hydroxyhexyl)-3,7-dimethylxanthine, O-TFA. 1-(6'-hydroxyhexyl)-3-methyl-7-propylxanthine, O-TFA. Theobromine, n-propyl derivative. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TMS. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TFA. Paraxanthine, n-propyl derivative. threo-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA. erythro-1-(4',5'-dihydroxyhexyl)-3,7-dimethylxanthine, O-TFA.

Find more compounds similar to Pentifylline.

Sources

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