ChemSpider 2D Image | 1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl}-3,7-dihydro-1H-purine-2,6-dione | C11H13Cl3N4O4

1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl}-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC11H13Cl3N4O4
  • Average mass371.604 Da
  • Monoisotopic mass370.000244 Da
  • ChemSpider ID32796804

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichlor-1-hydroxyethoxy]ethyl}-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl}-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-{2-[(1S)-2,2,2-trichloro-1-hydroxyéthoxy]éthyl}-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[2-[(1S)-2,2,2-trichloro-1-hydroxyethoxy]ethyl]- [ACD/Index Name]
17243-70-8 [RN]
Triclofylline
UNII-2T7T4YO42R

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 519.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 268.1±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 81.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.17
ACD/KOC (pH 5.5): 156.50
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 156.42
Polar Surface Area: 88 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 219.7±7.0 cm3

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